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Powder X-ray diffraction patterns of the commercial phase of L-arabinitol were recorded with a laboratory diffractometer. The starting structural model was found by a Monte-Carlo simulated annealing method. The final structure was obtained through Rietveld refinements with soft restraints on the interatomic bond lengths and bond angles. H atoms of hydroxyl groups were localized by minimization of the crystalline energy. The cell is triclinic with the space group P1 and contains two molecules. The crystalline cohesion is achieved by an important network of O—H...O hydrogen bonds.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S0108768112019994/ps5016sup1.cif
Contains datablocks global, L-arabinitol

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S0108768112019994/ps5016Isup2.hkl
Contains datablock I

rtv

Rietveld powder data file (CIF format) https://doi.org/10.1107/S0108768112019994/ps5016Isup3.rtv
Contains datablock I

CCDC reference: 898969

Computing details top

Program(s) used to refine structure: FULLPROF.

(L-arabinitol) top
Crystal data top
C5H12O5β = 106.8061 (8)°
Mr = 152.15γ = 96.094 (1)°
Triclinic, P1V = 339.48 (2) Å3
Hall symbol: P 1Z = 2
a = 7.67982 (19) ÅCu Kα radiation, λ = 1.540560 Å
b = 9.7170 (3) ŵ = 1.17 mm1
c = 4.82857 (13) ÅT = 293 K
α = 96.0388 (10)°white
Data collection top
Data collection mode: transmissionScan method: Stationary detector
Refinement top
Rp = 2.9256379 data points
Rwp = 3.95097 parameters
Rexp = 1.20540 restraints
RBragg = 3.202
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
C1a0.246500.144700.320700.0175 (8)*
C2a0.4034 (3)0.2218 (3)0.5794 (6)0.0175 (8)*
C3a0.5549 (3)0.2969 (3)0.4817 (6)0.0175 (8)*
C4a0.7197 (3)0.3707 (4)0.7307 (6)0.0175 (8)*
C5a0.8872 (7)0.4344 (3)0.6553 (16)0.0175 (8)*
O1a0.1156 (7)0.0553 (5)0.4065 (14)0.0258 (6)*
O2a0.3272 (10)0.3174 (6)0.7439 (13)0.0258 (6)*
O3a0.4905 (9)0.4065 (5)0.3207 (11)0.0258 (6)*
O4a0.7692 (10)0.2696 (6)0.9270 (13)0.0258 (6)*
O5a0.9635 (9)0.3308 (5)0.5082 (13)0.0258 (6)*
HC1a0.182400.211200.196100.03800*
H1a'0.302400.079800.207600.03800*
HC2a0.452500.160000.711400.03800*
HC3a0.593300.230600.362900.03800*
HC4a0.671900.449300.843500.03800*
HC5a0.842400.516800.541300.03800*
H5a'0.979400.478700.846500.03800*
HO1a0.174080.006560.528860.03800*
HO2a0.192350.330500.655660.03800*
HO3a0.429010.377410.103540.03800*
HO4a0.776430.191730.794880.03800*
HO5a0.886830.318000.287480.03800*
C1b0.8568 (5)0.9184 (6)0.6951 (17)0.0175 (8)*
C2b0.6915 (3)0.8446 (3)0.7632 (7)0.0175 (8)*
C3b0.5147 (3)0.7971 (4)0.5154 (6)0.0175 (8)*
C4b0.3493 (3)0.7326 (3)0.5914 (7)0.0175 (8)*
C5b0.1921 (7)0.6561 (4)0.3342 (9)0.0175 (8)*
O1b0.7961 (8)1.0349 (5)0.5521 (12)0.0258 (6)*
O2b0.7555 (9)0.7341 (6)0.9242 (14)0.0258 (6)*
O3b0.5631 (11)0.6973 (5)0.3221 (11)0.0258 (6)*
O4b0.2953 (10)0.8499 (5)0.7380 (13)0.0258 (6)*
O5b0.1336 (9)0.7495 (6)0.1251 (13)0.0258 (6)*
HC1b0.949300.960700.884600.03800*
H1b'0.892100.853900.573700.03800*
HC2b0.650200.919500.908700.03800*
HC3b0.481700.879000.414400.03800*
HC4b0.387600.671800.740600.03800*
HC5b0.226600.579400.255400.03800*
H5b'0.082700.639100.418000.03800*
HO1b0.910381.046330.498510.03800*
HO2b0.677560.724191.070100.03800*
HO3b0.538650.601430.310430.03800*
HO4b0.232340.817090.875350.03800*
HO5b0.000790.746600.054800.03800*
Geometric parameters (Å, º) top
C1a—C2a1.521 (2)C1b—C2b1.527 (6)
C1a—O1a1.438 (6)C1b—O1b1.437 (8)
C1a—HC1a1.000C1b—HC1b0.997
C1a—H1a'1.000C1b—H1b'0.928
C2a—C3a1.523 (4)C2b—C3b1.516 (3)
C2a—O2a1.437 (8)C2b—O2b1.437 (7)
C2a—HC2a0.948C2b—HC2b1.093
C3a—C4a1.519 (3)C3b—C4b1.513 (4)
C3a—O3a1.431 (6)C3b—O3b1.427 (7)
C3a—HC3a0.944C3b—HC3b0.994
C4a—C5a1.523 (7)C4b—C5b1.517 (4)
C4a—O4a1.440 (7)C4b—O4b1.439 (7)
C4a—HC4a1.050C4b—HC4b0.979
C5a—O5a1.441 (9)C5b—O5b1.436 (7)
C5a—HC5a1.051C5b—HC5b0.900
C5a—H5a'1.006C5b—H5b'1.038
O1a—HO1a0.852O1b—HO1b0.983
O2a—HO2a1.027O2b—HO2b1.054
O3a—HO3a1.013O3b—HO3b0.923
O4a—HO4a0.954O4b—HO4b0.986
O5a—HO5a1.045O5b—HO5b0.974
C2a—C1a—O1a113.0 (4)C2b—C1b—O1b106.7 (6)
C2a—C1a—HC1a111.3C2b—C1b—HC1b107.7
C2a—C1a—H1a'106.4C2b—C1b—H1b'107.0
O1a—C1a—HC1a110.0O1b—C1b—HC1b105.3
O1a—C1a—H1a'104.9O1b—C1b—H1b'111.8
HC1a—C1a—H1a'111.0HC1b—C1b—H1b'117.8
C1a—C2a—C3a111.8 (2)C1b—C2b—C3b118.7 (4)
C1a—C2a—O2a107.6 (5)C1b—C2b—O2b106.7 (7)
C1a—C2a—HC2a111.0C1b—C2b—HC2b107.5
C3a—C2a—O2a111.7 (6)C3b—C2b—O2b113.1 (5)
C3a—C2a—HC2a110.1C3b—C2b—HC2b102.7
O2a—C2a—HC2a104.4O2b—C2b—HC2b107.6
C2a—C3a—C4a114.3 (3)C2b—C3b—C4b117.7 (3)
C2a—C3a—O3a111.0 (5)C2b—C3b—O3b104.3 (5)
C2a—C3a—HC3a108.1C2b—C3b—HC3b107.8
C4a—C3a—O3a103.9 (4)C4b—C3b—O3b109.5 (7)
C4a—C3a—HC3a109.7C4b—C3b—HC3b108.6
O3a—C3a—HC3a109.8O3b—C3b—HC3b108.74
C3a—C4a—C5a118.1 (4)C3b—C4b—C5b115.3 (4)
C3a—C4a—O4a105.7 (5)C3b—C4b—O4b103.4 (6)
C3a—C4a—HC4a106.6C3b—C4b—HC4b109.9
C5a—C4a—O4a110.5 (7)C5b—C4b—O4b111.8 (5)
C5a—C4a—HC4a109.2C5b—C4b—HC4b110.8
O4a—C4a—HC4a106.2O4b—C4b—HC4b104.0
C4a—C5a—O5a112.0 (7)C4b—C5b—O5b109.5 (5)
C4a—C5a—HC5a104.5C4b—C5b—HC5b110.0
C4a—C5a—H5a'106.0C4b—C5b—H5b'104.6
O5a—C5a—HC5a116.6O5b—C5b—HC5b112.2
O5a—C5a—H5a'110.5O5b—C5b—H5b'103.8
HC5a—C5a—H5a'106.5HC5b—C5b—H5b'116.3
C1a—O1a—HO1a108.5C1b—O1b—HO1b89.0
C2a—O2a—HO2a118.0C2b—O2b—HO2b105.9
C3a—O3a—HO3a115.6C3b—O3b—HO3b125.3
C4a—O4a—HO4a100.9C4b—O4b—HO4b109.5
C5a—O5a—HO5a106.2C5b—O5b—HO5b113.6
O1a—C1a—C2a—C3a170.8 (1)O1b—C1b—C2b—C3b54.9 (2)
O1a—C1a—C2a—O2a66.2 (2)O1b—C1b—C2b—O2b176.1 (5)
C1a—C2a—C3a—C4a177.4 (2)C1b—C2b—C3b—C4b176.1 (2)
C1a—C2a—C3a—O3a65.5 (2)C1b—C2b—C3b—O3b62.4 (2)
O2a—C2a—C3a—C4a62.0 (2)O2b—C2b—C3b—C4b57.8 (2)
O2a—C2a—C3a—O3a55.2 (4)O2b—C2b—C3b—O3b63.6 (2)
C2a—C3a—C4a—C5a173.2 (2)C2b—C3b—C4b—C5b165.9 (2)
C2a—C3a—C4a—O4a49.0 (2)C2b—C3b—C4b—O4b71.7 (2)
O3a—C3a—C4a—C5a65.7 (2)O3b—C3b—C4b—C5b47.2 (4)
O3a—C3a—C4a—O4a170.1 (2)O3b—C3b—C4b—O4b169.6 (4)
C3a—C4a—C5a—O5a60.1 (2)C3b—C4b—C5b—O5b56.9 (5)
O4a—C4a—C5a—O5a61.7 (2)O4b—C4b—C5b—O5b60.9 (5)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1a—HO1a···O4bi0.852.072.90165.9
O2a—HO2a···O5aii1.031.702.72173.0
O3a—HO3a···O2aiii1.011.702.71176.1
O4a—HO4a···O1bi0.951.872.82177.2
O5a—HO5a···O4aiii1.041.702.74170.6
O1b—HO1b···O1aiv0.981.752.73176.2
O2b—HO2b···O3bv1.051.722.77174.8
O3b—HO3b···O3a0.921.902.82175.2
O4b—HO4b···O5bv0.991.752.73175.4
O5b—HO5b···O2bvi0.971.792.77177.8
Symmetry codes: (i) x, y1, z; (ii) x1, y, z; (iii) x, y, z1; (iv) x+1, y+1, z; (v) x, y, z+1; (vi) x1, y, z1.
 

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