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It is shown that the dynamic electron density corresponding to a structure model can be computed by inverse Fourier transform of accurately calculated structure factors, employing the method of fast Fourier transform. Maps free of series-termination effects are obtained for resolutions better than 0.04 Å in direct space, corresponding to resolutions larger than 6 Å−1 in reciprocal space. Multipole (MP) models of α-glycine and D,L-serine at different temperatures have been determined by refinement against X-ray diffraction data obtained from the scientific literature. The successful construction of dynamic electron densities is demonstrated by their topological properties, which indicate local maxima and bond-critical points (BCPs) at positions expected on the basis of the corresponding static electron densities, while non-atomic maxima have not been found. Density values near atomic maxima are much smaller in dynamic than in static electron densities. Static and low-temperature (∼20 K) dynamic electron-density maps are found to be surprisingly similar in the low-density regions. Especially at BCPs, values of the ∼20 K dynamic density maps are only slightly smaller than values of the corresponding static density maps. The major effect of these zero-point vibrations is a modification of the second derivatives of the density, which is most pronounced for values at the BCPs of polar C—O bonds. Nevertheless, dynamic MP electron densities provide an estimate of reasonable accuracy for the topological properties at BCPs of the corresponding static electron densities. The difference between static and dynamic electron densities increases with increasing temperature. These differences might provide information on temperature-dependent molecular or solid-state properties like chemical stability and reactivity. In regions of still lower densities, like in hydrogen bonds, static and dynamic electron densities have similar appearances within the complete range of temperatures that have been considered (20–298 K), providing similar values of both the density and its Laplacian at BCPs in static and dynamic electron densities at all temperatures.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S0108767312029005/kx5007sup1.cif
Contains datablocks global, glycine, ser20K, ser100K, ser298K

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S0108767312029005/kx5007glycinesup2.hkl
Contains datablock glycine

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S0108767312029005/kx5007ser20Ksup3.hkl
Contains datablock ser20K

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S0108767312029005/kx5007ser100Ksup4.hkl
Contains datablock ser100K

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S0108767312029005/kx5007ser298Ksup5.hkl
Contains datablock ser298K

pdf

Portable Document Format (PDF) file https://doi.org/10.1107/S0108767312029005/kx5007sup6.pdf
Strategy for multipole refinement, effects of shifts in bond critical points on topological properties and supplementary tables

cml

Chemical Markup Language (CML) file https://doi.org/10.1107/S0108767312029005/kx5007ser20Ksup7.cml
Supplementary material

cml

Chemical Markup Language (CML) file https://doi.org/10.1107/S0108767312029005/kx5007ser100Ksup8.cml
Supplementary material

cml

Chemical Markup Language (CML) file https://doi.org/10.1107/S0108767312029005/kx5007ser298Ksup9.cml
Supplementary material

CCDC references: 904958; 904959; 904960; 904961

Computing details top

For all compounds, program(s) used to refine structure: Volkov et al., (2006); molecular graphics: Volkov et al., (2006); software used to prepare material for publication: Volkov et al., (2006).

(glycine) top
Crystal data top
C2H5NO2V = 303.16 (18) Å3
Mr = 75.1Z = 4
Monoclinic, P21/nF(000) = 160
Hall symbol: -P 2yabcMo Kα radiation, λ = 0.71073 Å
a = 5.087 (2) ŵ = 0.15 mm1
b = 11.773 (3) ÅT = 23 K
c = 5.460 (2) Å × × mm
β = 111.990 (15)°
Data collection top
3822 independent reflectionsk = ??
3603 reflections with F > 3σ Fl = ??
h = ??
Refinement top
Refinement on F0 restraints
Least-squares matrix: full w1 = 1/[s2(Fo)]
R[F2 > 2σ(F2)] = 0.012(Δ/σ)max < 0.001
wR(F2) = 0.015Δρmax = 0.15 e Å3
S = 1.18Δρmin = 0.13 e Å3
3603 reflectionsExtinction correction: Becker-Coppens type 1 Lorentzian anisotropic, Becker, P.J. & Coppens, P. (1974) Acta Cryst., A30, 129-153.
130 parameters
Crystal data top
C2H5NO2V = 303.16 (18) Å3
Mr = 75.1Z = 4
Monoclinic, P21/nMo Kα radiation
a = 5.087 (2) ŵ = 0.15 mm1
b = 11.773 (3) ÅT = 23 K
c = 5.460 (2) Å × × mm
β = 111.990 (15)°
Data collection top
3822 independent reflections3603 reflections with F > 3σ F
Refinement top
R[F2 > 2σ(F2)] = 0.012130 parameters
wR(F2) = 0.0150 restraints
S = 1.18Δρmax = 0.15 e Å3
3603 reflectionsΔρmin = 0.13 e Å3
Special details top

Experimental. Destro, R., Roversi, P., Barzaghi, M., Marsh, R. E. (2000). J. Phys. Chem. A, 104 (5), 1047–1054.

Refinement. Ext coef(1) = 0.12107E+01 0.64593E-01 ext coef(2) = 0.99705E-01 0.63392E-02 ext coef(3) = 0.62779E+00 0.36474E-01 ext coef(4) = −0.15660E+00 0.23354E-01 ext coef(5) = −0.19481E+00 0.43817E-01 ext coef(6) = −0.11777E+00 0.21611E-01

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
O(1)0.302156 (19)0.093778 (7)0.236474 (19)0.006
O(2)0.155320 (19)0.142400 (7)0.10657 (2)0.006
N0.294958 (17)0.088387 (7)0.259561 (16)0.005
C(1)0.069329 (18)0.125159 (8)0.065779 (18)0.004
C(2)0.057957 (19)0.145858 (8)0.214077 (18)0.005
H(4)0.0744770.2371110.2411880.02009 (2)*
H(5)0.1401670.11370.3600190.01809 (2)*
H(1)0.2779370.0996960.4525560.01911 (2)*
H(2)0.4893210.1189960.1347530.01511 (2)*
H(3)0.2902250.0024890.2228360.01611 (2)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
O(1)0.00483 (3)0.00800 (3)0.00403 (3)0.001313 (17)0.00146 (2)0.000892 (18)
O(2)0.00453 (3)0.00847 (3)0.00595 (3)0.000394 (17)0.00305 (2)0.000393 (19)
N0.00519 (3)0.00658 (3)0.00432 (3)0.000974 (18)0.002341 (19)0.000239 (18)
C(1)0.00387 (3)0.00459 (3)0.00381 (3)0.000101 (18)0.00184 (2)0.000050 (19)
C(2)0.00491 (3)0.00593 (3)0.00415 (3)0.000897 (19)0.00203 (2)0.00075 (2)
Geometric parameters (Å, º) top
O(1)—C(1)1.2574 (1)N—H(3)1.0330 (1)
O(2)—C(1)1.2598 (1)C(1)—C(2)1.5267 (1)
N—H(1)1.0330 (1)C(2)—H(4)1.0920 (1)
N—H(2)1.0330 (1)C(2)—H(5)1.0920 (1)
H(1)—N—H(2)108.773 (7)O(2)—C(1)—C(2)117.013 (9)
H(1)—N—H(3)108.966 (8)C(1)—C(2)—H(4)108.462 (8)
H(2)—N—H(3)107.433 (7)C(1)—C(2)—H(5)110.710 (8)
O(1)—C(1)—O(2)125.541 (10)H(4)—C(2)—H(5)109.817 (8)
O(1)—C(1)—C(2)117.441 (8)
(ser20K) (±) 2-Amino-3-hydroxypropionic acid top
Crystal data top
C3H7NO3V = 453.13 (9) Å3
Mr = 105.10Z = 4
Monoclinic, P21/aF(000) = 224.0
Hall symbol: -P 2yabMelting point: 235 K
a = 10.7764 (10) ÅMo Kα radiation, λ = 0.71073 Å
b = 9.1947 (9) ŵ = 0.14 mm1
c = 4.7788 (5) ÅT = 20 K
β = 106.87 (2)° × × mm
Data collection top
5136 independent reflectionsk = ??
4288 reflections with F > 4σ Fl = ??
h = ??
Refinement top
Refinement on F176 parameters
Least-squares matrix: full0 restraints
R[F2 > 2σ(F2)] = 0.018 w1 = 1/[s2(Fo)]
wR(F2) = 0.02(Δ/σ)max < 0.001
S = 1.17Δρmax = 0.21 e Å3
4288 reflectionsΔρmin = 0.22 e Å3
Crystal data top
C3H7NO3V = 453.13 (9) Å3
Mr = 105.10Z = 4
Monoclinic, P21/aMo Kα radiation
a = 10.7764 (10) ŵ = 0.14 mm1
b = 9.1947 (9) ÅT = 20 K
c = 4.7788 (5) Å × × mm
β = 106.87 (2)°
Data collection top
5136 independent reflections4288 reflections with F > 4σ F
Refinement top
R[F2 > 2σ(F2)] = 0.018176 parameters
wR(F2) = 0.020 restraints
S = 1.17Δρmax = 0.21 e Å3
4288 reflectionsΔρmin = 0.22 e Å3
Special details top

Experimental. Dittrich, B., Hubschle, C. B., Messerschmidt, M., Kalinowski, R., Girnt, D., Luger, P. (2005). Acta Cryst. A61(3), 314–320.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
O(1)0.658650 (19)0.40702 (2)0.42745 (5)0.007
O(2)0.828784 (19)0.51098 (2)0.75172 (5)0.008
O(3)0.928784 (16)0.17539 (2)0.72153 (5)0.008
N(1)0.653248 (16)0.173453 (19)0.74381 (4)0.006
C(1)0.746463 (18)0.41044 (2)0.66617 (5)0.005
C(2)0.754452 (17)0.28354 (2)0.87882 (4)0.005
C(3)0.889489 (18)0.21634 (2)0.96980 (5)0.007
H(2)0.7312230.3266321.0721840.01572 (4)*
H(11)0.5651180.226850.6871390.01525 (4)*
H(12)0.6503630.0952670.8970250.01671 (4)*
H(13)0.6650840.122580.5605250.01503 (4)*
H(31)0.9585340.2972881.0908820.01485 (4)*
H(32)0.8930990.124161.1160240.01664 (4)*
H(4)0.9036890.0750940.6772820.01510 (4)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
O(1)0.00857 (5)0.00717 (5)0.00560 (7)0.00048 (5)0.00032 (5)0.00105 (5)
O(2)0.00923 (5)0.00662 (5)0.00685 (7)0.00221 (5)0.00203 (5)0.00040 (5)
O(3)0.00737 (5)0.00787 (6)0.00979 (7)0.00109 (4)0.00434 (5)0.00221 (5)
N(1)0.00610 (4)0.00615 (5)0.00650 (6)0.00009 (4)0.00222 (4)0.00059 (4)
C(1)0.00656 (5)0.00517 (5)0.00487 (7)0.00024 (4)0.00190 (4)0.00006 (4)
C(2)0.00613 (5)0.00575 (5)0.00486 (7)0.00030 (4)0.00205 (4)0.00026 (4)
C(3)0.00595 (5)0.00783 (6)0.00616 (8)0.00049 (4)0.00137 (4)0.00033 (4)
Geometric parameters (Å, º) top
O(1)—C(1)1.2535 (3)N(1)—H(13)1.0330 (2)
O(2)—C(1)1.2642 (3)C(1)—C(2)1.5332 (3)
O(3)—C(3)1.4214 (3)C(2)—C(3)1.5236 (3)
O(3)—H(4)0.9670 (2)C(2)—H(2)1.0990 (2)
N(1)—H(11)1.0330 (2)C(3)—H(31)1.0920 (2)
N(1)—H(12)1.0330 (2)C(3)—H(32)1.0920 (2)
C(3)—O(3)—H(4)107.64 (2)C(1)—C(2)—H(2)107.473 (16)
H(11)—N(1)—H(12)107.584 (15)C(3)—C(2)—H(2)109.755 (16)
H(11)—N(1)—H(13)108.861 (16)O(3)—C(3)—C(2)111.130 (17)
H(12)—N(1)—H(13)108.807 (16)O(3)—C(3)—H(31)107.495 (17)
O(1)—C(1)—O(2)125.89 (2)O(3)—C(3)—H(32)111.382 (18)
O(1)—C(1)—C(2)117.804 (19)C(2)—C(3)—H(31)108.803 (17)
O(2)—C(1)—C(2)116.29 (2)C(2)—C(3)—H(32)110.555 (16)
C(1)—C(2)—C(3)111.287 (16)H(31)—C(3)—H(32)107.318 (18)
(ser100K) (±) 2-Amino-3-hydroxypropionic acid top
Crystal data top
C3H7NO3V = 452.83 (9) Å3
Mr = 105.10Z = 4
Monoclinic, P21/aF(000) = 224.0
Hall symbol: -P 2yabMelting point: 235 K
a = 10.7621 (10) ÅMo Kα radiation, λ = 0.71073 Å
b = 9.1771 (9) ŵ = 0.14 mm1
c = 4.7883 (5) ÅT = 100 K
β = 106.76 (2)° × × mm
Data collection top
5146 independent reflectionsk = ??
4101 reflections with F > 4σ Fl = ??
h = ??
Refinement top
Refinement on F64 parameters
Least-squares matrix: full0 restraints
R[F2 > 2σ(F2)] = 0.021 w1 = 1/[s2(Fo)]
wR(F2) = 0.022(Δ/σ)max < 0.001
S = 1.13Δρmax = 0.21 e Å3
4101 reflectionsΔρmin = 0.21 e Å3
Crystal data top
C3H7NO3V = 452.83 (9) Å3
Mr = 105.10Z = 4
Monoclinic, P21/aMo Kα radiation
a = 10.7621 (10) ŵ = 0.14 mm1
b = 9.1771 (9) ÅT = 100 K
c = 4.7883 (5) Å × × mm
β = 106.76 (2)°
Data collection top
5146 independent reflections4101 reflections with F > 4σ F
Refinement top
R[F2 > 2σ(F2)] = 0.02164 parameters
wR(F2) = 0.0220 restraints
S = 1.13Δρmax = 0.21 e Å3
4101 reflectionsΔρmin = 0.21 e Å3
Special details top

Experimental. Dittrich, B., Hubschle, C. B., Messerschmidt, M., Kalinowski, R., Girnt, D., Luger, P. (2005). Acta Cryst. A61(3), 314–320.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
O(1)0.659724 (19)0.40588 (2)0.42812 (4)0.012
O(2)0.82961 (2)0.50982 (2)0.75171 (4)0.013
O(3)0.929429 (18)0.17380 (2)0.72357 (5)0.013
N(1)0.652944 (18)0.17256 (2)0.74414 (4)0.009
C(1)0.74714 (2)0.40934 (2)0.66645 (5)0.009
C(2)0.754471 (19)0.28247 (2)0.87864 (5)0.009
C(3)0.88933 (2)0.21473 (3)0.97022 (5)0.011
H(2)0.7313490.3243381.0728490.01968 (3)*
H(11)0.5658640.2283010.6850970.01922 (3)*
H(12)0.6521740.0953620.900640.02068 (3)*
H(13)0.6642890.1221040.5601910.01900 (3)*
H(31)0.9579880.295951.0918590.01974 (4)*
H(32)0.8899530.1227381.1152630.02154 (4)*
H(4)0.9018230.0740070.6797630.02132 (4)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
O(1)0.01436 (6)0.01070 (5)0.00929 (7)0.00058 (4)0.00106 (4)0.00176 (4)
O(2)0.01601 (6)0.01031 (5)0.01119 (7)0.00367 (4)0.00373 (5)0.00089 (5)
O(3)0.01094 (5)0.01218 (5)0.01745 (8)0.00224 (4)0.00720 (5)0.00422 (5)
N(1)0.00918 (5)0.00926 (5)0.01024 (7)0.00054 (4)0.00353 (4)0.00127 (5)
C(1)0.01126 (6)0.00802 (5)0.00803 (7)0.00022 (5)0.00348 (5)0.00014 (5)
C(2)0.00983 (6)0.00918 (5)0.00763 (7)0.00067 (4)0.00337 (5)0.00031 (5)
C(3)0.00929 (6)0.01230 (7)0.01059 (8)0.00058 (5)0.00211 (5)0.00038 (6)
Geometric parameters (Å, º) top
O(1)—C(1)1.2526 (3)N(1)—H(13)1.0330 (2)
O(2)—C(1)1.2632 (3)C(1)—C(2)1.5323 (3)
O(3)—C(3)1.4199 (3)C(2)—C(3)1.5226 (3)
O(3)—H(4)0.9670 (2)C(2)—H(2)1.0990 (2)
N(1)—H(11)1.0330 (2)C(3)—H(31)1.0920 (2)
N(1)—H(12)1.0330 (2)C(3)—H(32)1.0920 (2)
C(3)—O(3)—H(4)106.433 (18)C(1)—C(2)—H(2)108.329 (17)
H(11)—N(1)—H(12)109.980 (17)C(3)—C(2)—H(2)109.193 (18)
H(11)—N(1)—H(13)108.037 (18)O(3)—C(3)—C(2)111.198 (19)
H(12)—N(1)—H(13)109.805 (17)O(3)—C(3)—H(31)107.640 (18)
O(1)—C(1)—O(2)125.87 (2)O(3)—C(3)—H(32)112.14 (2)
O(1)—C(1)—C(2)117.799 (19)C(2)—C(3)—H(31)108.486 (19)
O(2)—C(1)—C(2)116.32 (2)C(2)—C(3)—H(32)109.223 (18)
C(1)—C(2)—C(3)111.327 (17)H(31)—C(3)—H(32)108.02 (2)
(ser298K) (±) 2-Amino-3-hydroxypropionic acid top
Crystal data top
C3H7NO3V = 454.83 (7) Å3
Mr = 105.10Z = 4
Monoclinic, P21/aF(000) = 224.0
Hall symbol: -P 2yabMelting point: 235 K
a = 10.7355 (9) ÅMo Kα radiation, λ = 0.71073 Å
b = 9.1456 (7) ŵ = 0.14 mm1
c = 4.8304 (4) ÅT = 298 K
β = 106.46 (1)° × × mm
Data collection top
3551 independent reflectionsk = ??
2707 reflections with F > 4σ Fl = ??
h = ??
Refinement top
Refinement on F64 parameters
Least-squares matrix: full0 restraints
R[F2 > 2σ(F2)] = 0.021 w1 = 1/[s2(Fo)]
wR(F2) = 0.024(Δ/σ)max < 0.001
S = 1.28Δρmax = 0.23 e Å3
2707 reflectionsΔρmin = 0.19 e Å3
Crystal data top
C3H7NO3V = 454.83 (7) Å3
Mr = 105.10Z = 4
Monoclinic, P21/aMo Kα radiation
a = 10.7355 (9) ŵ = 0.14 mm1
b = 9.1456 (7) ÅT = 298 K
c = 4.8304 (4) Å × × mm
β = 106.46 (1)°
Data collection top
3551 independent reflections2707 reflections with F > 4σ F
Refinement top
R[F2 > 2σ(F2)] = 0.02164 parameters
wR(F2) = 0.0240 restraints
S = 1.28Δρmax = 0.23 e Å3
2707 reflectionsΔρmin = 0.19 e Å3
Special details top

Experimental. Dittrich, B., Hubschle, C. B., Messerschmidt, M., Kalinowski, R., Girnt, D., Luger, P. (2005). Acta Cryst. A61(3), 314–320.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
O(1)0.66397 (3)0.40211 (3)0.43076 (6)0.03
O(2)0.83200 (3)0.50586 (3)0.75257 (6)0.032
O(3)0.93155 (3)0.16864 (4)0.72981 (7)0.032
N(1)0.65237 (3)0.16996 (3)0.74432 (6)0.022
C(1)0.74966 (3)0.40566 (4)0.66747 (7)0.021
C(2)0.75487 (3)0.27888 (4)0.87757 (6)0.02
C(3)0.88893 (4)0.20941 (4)0.97051 (8)0.026
H(2)0.7307070.3220271.0683620.03380 (6)*
H(11)0.5652540.2259730.6867090.03440 (6)*
H(12)0.6490440.091850.8965280.03585 (6)*
H(13)0.6634250.1179740.5628920.03418 (6)*
H(31)0.958420.2896081.0924450.03745 (8)*
H(32)0.8907760.1175721.1160980.03924 (8)*
H(4)0.9040030.06930.6770440.04484 (9)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
O(1)0.03760 (14)0.02487 (12)0.02259 (10)0.00134 (10)0.00244 (9)0.00495 (8)
O(2)0.04219 (16)0.02420 (12)0.02794 (11)0.00979 (11)0.00905 (11)0.00228 (9)
O(3)0.02498 (12)0.02896 (13)0.04543 (16)0.00587 (10)0.01707 (11)0.01096 (12)
N(1)0.02135 (10)0.02077 (11)0.02450 (11)0.00184 (9)0.00800 (8)0.00355 (9)
C(1)0.02822 (14)0.01786 (11)0.01941 (10)0.00021 (10)0.00866 (9)0.00053 (8)
C(2)0.02380 (12)0.02071 (12)0.01745 (9)0.00171 (9)0.00783 (8)0.00058 (8)
C(3)0.02201 (13)0.02866 (16)0.02578 (13)0.00120 (11)0.00377 (10)0.00145 (11)
Geometric parameters (Å, º) top
O(1)—C(1)1.2485 (4)N(1)—H(13)1.0330 (3)
O(2)—C(1)1.2586 (5)C(1)—C(2)1.5314 (4)
O(3)—C(3)1.4149 (5)C(2)—C(3)1.5200 (5)
O(3)—H(4)0.9670 (3)C(2)—H(2)1.0990 (3)
N(1)—H(11)1.0330 (3)C(3)—H(31)1.0920 (4)
N(1)—H(12)1.0330 (3)C(3)—H(32)1.0920 (4)
C(3)—O(3)—H(4)108.55 (3)C(1)—C(2)—H(2)108.11 (3)
H(11)—N(1)—H(12)108.87 (3)C(3)—C(2)—H(2)109.33 (3)
H(11)—N(1)—H(13)108.21 (3)O(3)—C(3)—C(2)111.53 (3)
H(12)—N(1)—H(13)108.72 (3)O(3)—C(3)—H(31)106.84 (3)
O(1)—C(1)—O(2)125.81 (3)O(3)—C(3)—H(32)112.05 (3)
O(1)—C(1)—C(2)117.80 (3)C(2)—C(3)—H(31)108.88 (3)
O(2)—C(1)—C(2)116.39 (3)C(2)—C(3)—H(32)110.77 (3)
C(1)—C(2)—C(3)111.46 (3)H(31)—C(3)—H(32)106.52 (3)

Experimental details

(glycine)(ser20K)(ser100K)(ser298K)
Crystal data
Chemical formulaC2H5NO2C3H7NO3C3H7NO3C3H7NO3
Mr75.1105.10105.10105.10
Crystal system, space groupMonoclinic, P21/nMonoclinic, P21/aMonoclinic, P21/aMonoclinic, P21/a
Temperature (K)2320100298
a, b, c (Å)5.087 (2), 11.773 (3), 5.460 (2)10.7764 (10), 9.1947 (9), 4.7788 (5)10.7621 (10), 9.1771 (9), 4.7883 (5)10.7355 (9), 9.1456 (7), 4.8304 (4)
β (°) 111.990 (15) 106.87 (2) 106.76 (2) 106.46 (1)
V3)303.16 (18)453.13 (9)452.83 (9)454.83 (7)
Z4444
Radiation typeMo KαMo KαMo KαMo Kα
µ (mm1)0.150.140.140.14
Crystal size (mm) × × × × × × × ×
Data collection
Diffractometer????
Absorption correction????
No. of measured, independent and
observed reflections
?, 3822, 3603 (F > 3σ F)?, 5136, 4288 (F > 4σ F)?, 5146, 4101 (F > 4σ F)?, 3551, 2707 (F > 4σ F)
Rint????
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.012, 0.015, 1.18 0.018, 0.02, 1.17 0.021, 0.022, 1.13 0.021, 0.024, 1.28
No. of reflections3603428841012707
No. of parameters1301766464
Δρmax, Δρmin (e Å3)0.15, 0.130.21, 0.220.21, 0.210.23, 0.19

Computer programs: Volkov et al., (2006).

Selected geometric parameters (Å, º) for (glycine) top
O(1)—C(1)1.2574 (1)N—H(3)1.0330 (1)
O(2)—C(1)1.2598 (1)C(1)—C(2)1.5267 (1)
N—H(1)1.0330 (1)C(2)—H(4)1.0920 (1)
N—H(2)1.0330 (1)C(2)—H(5)1.0920 (1)
H(1)—N—H(2)108.773 (7)O(2)—C(1)—C(2)117.013 (9)
H(1)—N—H(3)108.966 (8)C(1)—C(2)—H(4)108.462 (8)
H(2)—N—H(3)107.433 (7)C(1)—C(2)—H(5)110.710 (8)
O(1)—C(1)—O(2)125.541 (10)H(4)—C(2)—H(5)109.817 (8)
O(1)—C(1)—C(2)117.441 (8)
Selected geometric parameters (Å, º) for (ser20K) top
O(1)—C(1)1.2535 (3)N(1)—H(13)1.0330 (2)
O(2)—C(1)1.2642 (3)C(1)—C(2)1.5332 (3)
O(3)—C(3)1.4214 (3)C(2)—C(3)1.5236 (3)
O(3)—H(4)0.9670 (2)C(2)—H(2)1.0990 (2)
N(1)—H(11)1.0330 (2)C(3)—H(31)1.0920 (2)
N(1)—H(12)1.0330 (2)C(3)—H(32)1.0920 (2)
C(3)—O(3)—H(4)107.64 (2)C(1)—C(2)—H(2)107.473 (16)
H(11)—N(1)—H(12)107.584 (15)C(3)—C(2)—H(2)109.755 (16)
H(11)—N(1)—H(13)108.861 (16)O(3)—C(3)—C(2)111.130 (17)
H(12)—N(1)—H(13)108.807 (16)O(3)—C(3)—H(31)107.495 (17)
O(1)—C(1)—O(2)125.89 (2)O(3)—C(3)—H(32)111.382 (18)
O(1)—C(1)—C(2)117.804 (19)C(2)—C(3)—H(31)108.803 (17)
O(2)—C(1)—C(2)116.29 (2)C(2)—C(3)—H(32)110.555 (16)
C(1)—C(2)—C(3)111.287 (16)H(31)—C(3)—H(32)107.318 (18)
Selected geometric parameters (Å, º) for (ser100K) top
O(1)—C(1)1.2526 (3)N(1)—H(13)1.0330 (2)
O(2)—C(1)1.2632 (3)C(1)—C(2)1.5323 (3)
O(3)—C(3)1.4199 (3)C(2)—C(3)1.5226 (3)
O(3)—H(4)0.9670 (2)C(2)—H(2)1.0990 (2)
N(1)—H(11)1.0330 (2)C(3)—H(31)1.0920 (2)
N(1)—H(12)1.0330 (2)C(3)—H(32)1.0920 (2)
C(3)—O(3)—H(4)106.433 (18)C(1)—C(2)—H(2)108.329 (17)
H(11)—N(1)—H(12)109.980 (17)C(3)—C(2)—H(2)109.193 (18)
H(11)—N(1)—H(13)108.037 (18)O(3)—C(3)—C(2)111.198 (19)
H(12)—N(1)—H(13)109.805 (17)O(3)—C(3)—H(31)107.640 (18)
O(1)—C(1)—O(2)125.87 (2)O(3)—C(3)—H(32)112.14 (2)
O(1)—C(1)—C(2)117.799 (19)C(2)—C(3)—H(31)108.486 (19)
O(2)—C(1)—C(2)116.32 (2)C(2)—C(3)—H(32)109.223 (18)
C(1)—C(2)—C(3)111.327 (17)H(31)—C(3)—H(32)108.02 (2)
Selected geometric parameters (Å, º) for (ser298K) top
O(1)—C(1)1.2485 (4)N(1)—H(13)1.0330 (3)
O(2)—C(1)1.2586 (5)C(1)—C(2)1.5314 (4)
O(3)—C(3)1.4149 (5)C(2)—C(3)1.5200 (5)
O(3)—H(4)0.9670 (3)C(2)—H(2)1.0990 (3)
N(1)—H(11)1.0330 (3)C(3)—H(31)1.0920 (4)
N(1)—H(12)1.0330 (3)C(3)—H(32)1.0920 (4)
C(3)—O(3)—H(4)108.55 (3)C(1)—C(2)—H(2)108.11 (3)
H(11)—N(1)—H(12)108.87 (3)C(3)—C(2)—H(2)109.33 (3)
H(11)—N(1)—H(13)108.21 (3)O(3)—C(3)—C(2)111.53 (3)
H(12)—N(1)—H(13)108.72 (3)O(3)—C(3)—H(31)106.84 (3)
O(1)—C(1)—O(2)125.81 (3)O(3)—C(3)—H(32)112.05 (3)
O(1)—C(1)—C(2)117.80 (3)C(2)—C(3)—H(31)108.88 (3)
O(2)—C(1)—C(2)116.39 (3)C(2)—C(3)—H(32)110.77 (3)
C(1)—C(2)—C(3)111.46 (3)H(31)—C(3)—H(32)106.52 (3)
 

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