Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536807014122/cs2032sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536807014122/cs2032Isup2.hkl |
CCDC reference: 647172
Key indicators
- Single-crystal X-ray study
- T = 295 K
- Mean (C-C) = 0.002 Å
- Disorder in main residue
- R factor = 0.034
- wR factor = 0.085
- Data-to-parameter ratio = 16.1
checkCIF/PLATON results
No syntax errors found
Alert level B PLAT241_ALERT_2_B Check High Ueq as Compared to Neighbors for C73
Alert level C PLAT213_ALERT_2_C Atom C73 has ADP max/min Ratio ............. 3.30 prola PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 2.74 Ratio PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C44 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C72 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C41 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C51 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C74 PLAT245_ALERT_2_C U(iso) H43 Smaller than U(eq) C73 by ... 0.02 AngSq PLAT301_ALERT_3_C Main Residue Disorder ......................... 15.00 Perc. PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 12.00 Deg. C42 -C41 -S42 1.555 1.555 1.555 PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 9.90 Deg. C72 -C41 -S41 1.555 1.555 1.555
Alert level G REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is correct. If it is not, please give the correct count in the _publ_section_exptl_refinement section of the submitted CIF. From the CIF: _diffrn_reflns_theta_max 29.01 From the CIF: _reflns_number_total 3981 Count of symmetry unique reflns 2442 Completeness (_total/calc) 163.02% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 1539 Fraction of Friedel pairs measured 0.630 Are heavy atom types Z>Si present yes
0 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 11 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 11 ALERT type 2 Indicator that the structure model may be wrong or deficient 1 ALERT type 3 Indicator that the structure quality may be low 1 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check
Data collection: CrysAlis CCD (Oxford Diffraction, 2006); cell refinement: CrysAlis RED (Oxford Diffraction, 2006); data reduction: CrysAlis RED; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: DIAMOND (Brandenburg, 2002); software used to prepare material for publication: SHELXL97.
C15H16N2O5S | F(000) = 704 |
Mr = 336.36 | Dx = 1.396 Mg m−3 |
Orthorhombic, P212121 | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: P 2ac 2ab | Cell parameters from 14100 reflections |
a = 8.3272 (2) Å | θ = 3.2–28.9° |
b = 10.0252 (2) Å | µ = 0.23 mm−1 |
c = 19.1730 (4) Å | T = 295 K |
V = 1600.60 (6) Å3 | Block, yellow |
Z = 4 | 0.4 × 0.3 × 0.3 mm |
Oxford Diffraction Gemini R CCD diffractometer | 3981 independent reflections |
Radiation source: fine-focus sealed tube | 2676 reflections with F2 > 2σ(F2) |
Graphite monochromator | Rint = 0.026 |
Detector resolution: 10.4340 pixels mm-1 | θmax = 29.0°, θmin = 3.2° |
Rotation method data acquisition using ω and φ scans | h = −11→11 |
Absorption correction: analytical (Clark & Reid, 1995) | k = −12→13 |
Tmin = 0.929, Tmax = 0.934 | l = −25→25 |
31461 measured reflections |
Refinement on F2 | Secondary atom site location: difference Fourier map |
Least-squares matrix: full | Hydrogen site location: inferred from neighbouring sites |
R[F2 > 2σ(F2)] = 0.034 | H-atom parameters constrained |
wR(F2) = 0.085 | w = 1/[σ2(Fo2) + (0.0499P)2] where P = (Fo2 + 2Fc2)/3 |
S = 1.00 | (Δ/σ)max < 0.001 |
3981 reflections | Δρmax = 0.22 e Å−3 |
248 parameters | Δρmin = −0.17 e Å−3 |
10 restraints | Absolute structure: Flack (1983), 1539 Friedel pairs???? |
Primary atom site location: structure-invariant direct methods | Absolute structure parameter: 0.03 (8) |
Experimental. face-indexed (CrysAlis RED; Oxford Diffraction Limited, 2006) IR (KBr): 3380 (N—H), 2951 (C—H), 1699, 1670 (C=O), 1482 cm-1; 1H NMR (DMSO-d6) δ: 2.36 (s, 3H (CH3)); 3.62 (s, 3H (CH3O)); 3.68 (s, 3H (CH3O)); 5.24 (s, 1H (H-4)); 6.71 (d, J = 3.0 Hz, 1H (H-3)); 6.86 (dd, J = 3.6 Hz, J = 4.5 Hz, 1 H (H-4)); 7.25 (d, J = 4.5 Hz, 1H (H-5)); 8.63 (s, 1H (CH=N)); 8.82 (bs, 1H (NH)); 11.95 (s, 1H (OH)). 13C NMR (DMSO-d6) δ: 18.29, 33.84, 51.0, 51.64, 100.93, 105.08, 122.92, 124.04, 126.76, 138.82, 142.75, 146.77, 150.06, 166.23, 166.77. Anal. Calcd for C15H16N2O5S: C, 53.56; H, 4.79; N, 8.33; Found: C, 53.45; H, 4.60; N, 7.97. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
S41 | 0.3184 (4) | 0.5431 (2) | 0.73281 (10) | 0.0562 (5) | 0.5039 (14) |
C44 | 0.2280 (18) | 0.4980 (8) | 0.8085 (4) | 0.081 (4) | 0.5039 (14) |
H44 | 0.1743 | 0.5612 | 0.8354 | 0.097* | 0.5039 (14) |
C43 | 0.2346 (12) | 0.3735 (5) | 0.8288 (4) | 0.051 (3) | 0.4961 (14) |
H43 | 0.2013 | 0.3370 | 0.8710 | 0.061* | 0.4961 (14) |
C42 | 0.3051 (12) | 0.3072 (5) | 0.7706 (3) | 0.056 (3) | 0.4961 (14) |
H42 | 0.3140 | 0.2148 | 0.7707 | 0.068* | 0.4961 (14) |
S42 | 0.2977 (3) | 0.26033 (17) | 0.77421 (9) | 0.0471 (4) | 0.4961 (14) |
C72 | 0.3292 (15) | 0.5001 (5) | 0.7404 (4) | 0.074 (4) | 0.5039 (14) |
H72 | 0.3539 | 0.5763 | 0.7149 | 0.089* | 0.5039 (14) |
C74 | 0.2583 (16) | 0.5089 (6) | 0.8074 (5) | 0.050 (2) | 0.5039 (14) |
H74 | 0.2355 | 0.5861 | 0.8324 | 0.060* | 0.5039 (14) |
C73 | 0.2315 (14) | 0.3858 (6) | 0.8267 (4) | 0.085 (5) | 0.4961 (14) |
H73 | 0.1777 | 0.3672 | 0.8681 | 0.103* | 0.4961 (14) |
C2 | 0.23476 (18) | 0.37497 (16) | 0.55166 (7) | 0.0374 (4) | |
C3 | 0.29981 (18) | 0.28708 (14) | 0.59697 (7) | 0.0335 (3) | |
C4 | 0.43168 (18) | 0.33405 (14) | 0.64630 (7) | 0.0325 (3) | |
H4 | 0.5035 | 0.2586 | 0.6554 | 0.039* | |
C5 | 0.52919 (18) | 0.44418 (13) | 0.61229 (7) | 0.0310 (3) | |
C6 | 0.45452 (18) | 0.52759 (14) | 0.56713 (7) | 0.0344 (3) | |
C21 | 0.5229 (2) | 0.64834 (15) | 0.53621 (8) | 0.0431 (4) | |
H21A | 0.6263 | 0.6761 | 0.5475 | 0.052* | |
C31 | 0.69960 (19) | 0.45773 (15) | 0.62918 (7) | 0.0364 (4) | |
C32 | 0.9153 (2) | 0.3692 (2) | 0.69486 (12) | 0.0727 (6) | |
H32A | 0.9346 | 0.3051 | 0.7311 | 0.109* | |
H32B | 0.9424 | 0.4567 | 0.7114 | 0.109* | |
H32C | 0.9801 | 0.3479 | 0.6550 | 0.109* | |
C41 | 0.35945 (17) | 0.37803 (16) | 0.71510 (7) | 0.0353 (4) | |
C51 | 0.2446 (2) | 0.14844 (17) | 0.59951 (8) | 0.0431 (4) | |
C52 | 0.3055 (3) | −0.06896 (17) | 0.64005 (12) | 0.0712 (6) | |
H52A | 0.3841 | −0.1135 | 0.6683 | 0.107* | |
H52B | 0.3075 | −0.1055 | 0.5938 | 0.107* | |
H52C | 0.2008 | −0.0815 | 0.6600 | 0.107* | |
C61 | 0.0972 (2) | 0.35111 (18) | 0.50248 (9) | 0.0531 (5) | |
H61A | 0.1062 | 0.4102 | 0.4633 | 0.080* | |
H61B | −0.0024 | 0.3676 | 0.5262 | 0.080* | |
H61C | 0.0998 | 0.2604 | 0.4865 | 0.080* | |
N1 | 0.30104 (15) | 0.49953 (12) | 0.54632 (6) | 0.0389 (3) | |
H1 | 0.2437 | 0.5629 | 0.5291 | 0.047* | |
N21 | 0.43786 (17) | 0.71397 (13) | 0.49369 (7) | 0.0447 (4) | |
O21 | 0.51685 (15) | 0.82638 (12) | 0.46958 (8) | 0.0694 (4) | |
H21 | 0.4588 | 0.8664 | 0.4421 | 0.104* | |
O31 | 0.79165 (14) | 0.54034 (13) | 0.60700 (6) | 0.0575 (3) | |
O32 | 0.74710 (14) | 0.36593 (13) | 0.67536 (6) | 0.0535 (3) | |
O51 | 0.1249 (2) | 0.10426 (13) | 0.57386 (10) | 0.0993 (6) | |
O52 | 0.34177 (15) | 0.07138 (10) | 0.63715 (6) | 0.0513 (3) |
U11 | U22 | U33 | U12 | U13 | U23 | |
S41 | 0.0692 (9) | 0.0508 (9) | 0.0485 (8) | −0.0062 (8) | 0.0127 (8) | −0.0103 (7) |
C44 | 0.060 (6) | 0.144 (11) | 0.038 (5) | 0.005 (5) | 0.003 (4) | −0.023 (5) |
C43 | 0.060 (7) | 0.035 (3) | 0.059 (6) | −0.008 (3) | 0.009 (5) | −0.004 (3) |
C42 | 0.069 (4) | 0.032 (4) | 0.069 (4) | −0.001 (3) | −0.016 (3) | 0.005 (3) |
S42 | 0.0575 (8) | 0.0459 (10) | 0.0379 (6) | −0.0037 (8) | 0.0082 (5) | 0.0094 (6) |
C72 | 0.077 (5) | 0.080 (7) | 0.065 (4) | −0.021 (5) | −0.008 (3) | 0.026 (4) |
C74 | 0.057 (5) | 0.034 (3) | 0.058 (5) | −0.012 (2) | 0.000 (3) | −0.001 (3) |
C73 | 0.055 (8) | 0.181 (11) | 0.020 (4) | 0.002 (7) | −0.001 (4) | 0.023 (5) |
C2 | 0.0333 (8) | 0.0388 (9) | 0.0402 (8) | −0.0010 (7) | −0.0045 (7) | −0.0041 (7) |
C3 | 0.0299 (8) | 0.0368 (8) | 0.0339 (7) | −0.0009 (7) | −0.0009 (7) | −0.0036 (6) |
C4 | 0.0254 (8) | 0.0328 (7) | 0.0394 (8) | 0.0014 (6) | −0.0025 (6) | 0.0024 (6) |
C5 | 0.0271 (7) | 0.0338 (7) | 0.0321 (7) | −0.0011 (6) | 0.0008 (6) | −0.0013 (6) |
C6 | 0.0326 (9) | 0.0330 (8) | 0.0377 (8) | 0.0009 (7) | −0.0017 (6) | −0.0027 (7) |
C21 | 0.0346 (9) | 0.0414 (9) | 0.0535 (10) | −0.0032 (8) | −0.0079 (8) | 0.0098 (8) |
C31 | 0.0306 (8) | 0.0414 (9) | 0.0372 (8) | 0.0009 (8) | 0.0015 (7) | 0.0014 (7) |
C32 | 0.0336 (10) | 0.1039 (16) | 0.0806 (14) | −0.0013 (10) | −0.0163 (10) | 0.0258 (13) |
C41 | 0.0300 (8) | 0.0378 (9) | 0.0381 (9) | −0.0043 (7) | −0.0060 (7) | 0.0033 (8) |
C51 | 0.0453 (10) | 0.0402 (9) | 0.0438 (9) | −0.0077 (8) | −0.0054 (8) | −0.0028 (8) |
C52 | 0.0933 (16) | 0.0388 (10) | 0.0814 (13) | −0.0066 (11) | −0.0066 (13) | 0.0082 (9) |
C61 | 0.0491 (11) | 0.0516 (10) | 0.0585 (11) | −0.0078 (9) | −0.0219 (8) | 0.0010 (9) |
N1 | 0.0331 (7) | 0.0351 (7) | 0.0484 (7) | 0.0015 (6) | −0.0121 (6) | 0.0064 (5) |
N21 | 0.0426 (8) | 0.0375 (7) | 0.0540 (8) | −0.0025 (7) | −0.0056 (7) | 0.0109 (6) |
O21 | 0.0488 (8) | 0.0551 (7) | 0.1042 (11) | −0.0143 (6) | −0.0228 (8) | 0.0401 (7) |
O31 | 0.0320 (6) | 0.0622 (8) | 0.0784 (8) | −0.0107 (6) | −0.0006 (6) | 0.0270 (7) |
O32 | 0.0310 (6) | 0.0660 (8) | 0.0634 (8) | −0.0025 (6) | −0.0083 (5) | 0.0251 (7) |
O51 | 0.1033 (12) | 0.0546 (8) | 0.1399 (13) | −0.0350 (8) | −0.0680 (11) | 0.0219 (9) |
O52 | 0.0550 (8) | 0.0345 (6) | 0.0645 (7) | −0.0021 (5) | −0.0071 (6) | 0.0084 (5) |
S41—C44 | 1.697 (5) | C5—C6 | 1.355 (2) |
S41—C41 | 1.724 (2) | C5—C31 | 1.462 (2) |
C44—C43 | 1.309 (5) | C6—N1 | 1.3681 (19) |
C44—H44 | 0.9300 | C6—C21 | 1.463 (2) |
C43—C42 | 1.424 (4) | C21—N21 | 1.265 (2) |
C43—H43 | 0.9300 | C21—H21A | 0.9300 |
C42—C41 | 1.357 (4) | C31—O31 | 1.2059 (18) |
C42—H42 | 0.9300 | C31—O32 | 1.3369 (18) |
S42—C73 | 1.703 (5) | C32—O32 | 1.450 (2) |
S42—C41 | 1.7149 (19) | C32—H32A | 0.9600 |
C72—C41 | 1.341 (4) | C32—H32B | 0.9600 |
C72—C74 | 1.416 (5) | C32—H32C | 0.9600 |
C72—H72 | 0.9300 | C51—O51 | 1.197 (2) |
C74—C73 | 1.307 (5) | C51—O52 | 1.3312 (19) |
C74—H74 | 0.9300 | C52—O52 | 1.440 (2) |
C73—H73 | 0.9300 | C52—H52A | 0.9600 |
C2—C3 | 1.351 (2) | C52—H52B | 0.9600 |
C2—N1 | 1.3691 (19) | C52—H52C | 0.9600 |
C2—C61 | 1.503 (2) | C61—H61A | 0.9600 |
C3—C51 | 1.465 (2) | C61—H61B | 0.9600 |
C3—C4 | 1.524 (2) | C61—H61C | 0.9600 |
C4—C41 | 1.515 (2) | N1—H1 | 0.8600 |
C4—C5 | 1.518 (2) | N21—O21 | 1.3844 (17) |
C4—H4 | 0.9800 | O21—H21 | 0.8200 |
C44—S41—C41 | 90.0 (3) | O31—C31—O32 | 121.21 (14) |
C43—C44—S41 | 119.3 (6) | O31—C31—C5 | 127.06 (14) |
C43—C44—H44 | 120.4 | O32—C31—C5 | 111.71 (13) |
S41—C44—H44 | 120.4 | O32—C32—H32A | 109.5 |
C44—C43—C42 | 103.3 (6) | O32—C32—H32B | 109.5 |
C44—C43—H43 | 128.4 | H32A—C32—H32B | 109.5 |
C42—C43—H43 | 128.4 | O32—C32—H32C | 109.5 |
C41—C42—C43 | 120.5 (4) | H32A—C32—H32C | 109.5 |
C41—C42—H42 | 119.7 | H32B—C32—H32C | 109.5 |
C43—C42—H42 | 119.7 | C72—C41—C42 | 97.5 (4) |
C73—S42—C41 | 88.8 (2) | C72—C41—C4 | 131.0 (4) |
C41—C72—C74 | 117.6 (6) | C42—C41—C4 | 131.5 (2) |
C41—C72—H72 | 121.2 | C72—C41—S42 | 109.4 (4) |
C74—C72—H72 | 121.2 | C42—C41—S42 | 12.0 (2) |
C73—C74—C72 | 105.6 (6) | C4—C41—S42 | 119.61 (12) |
C73—C74—H74 | 127.2 | C72—C41—S41 | 9.9 (4) |
C72—C74—H74 | 127.2 | C42—C41—S41 | 106.3 (3) |
C74—C73—S42 | 118.4 (5) | C4—C41—S41 | 121.98 (12) |
C74—C73—H73 | 120.8 | S42—C41—S41 | 118.10 (12) |
S42—C73—H73 | 120.8 | O51—C51—O52 | 120.95 (16) |
C3—C2—N1 | 118.78 (13) | O51—C51—C3 | 126.79 (16) |
C3—C2—C61 | 127.26 (15) | O52—C51—C3 | 112.21 (13) |
N1—C2—C61 | 113.92 (13) | O52—C52—H52A | 109.5 |
C2—C3—C51 | 120.97 (13) | O52—C52—H52B | 109.5 |
C2—C3—C4 | 119.12 (13) | H52A—C52—H52B | 109.5 |
C51—C3—C4 | 119.91 (12) | O52—C52—H52C | 109.5 |
C41—C4—C5 | 112.00 (12) | H52A—C52—H52C | 109.5 |
C41—C4—C3 | 110.13 (11) | H52B—C52—H52C | 109.5 |
C5—C4—C3 | 110.10 (11) | C2—C61—H61A | 109.5 |
C41—C4—H4 | 108.2 | C2—C61—H61B | 109.5 |
C5—C4—H4 | 108.2 | H61A—C61—H61B | 109.5 |
C3—C4—H4 | 108.2 | C2—C61—H61C | 109.5 |
C6—C5—C31 | 121.99 (14) | H61A—C61—H61C | 109.5 |
C6—C5—C4 | 118.55 (13) | H61B—C61—H61C | 109.5 |
C31—C5—C4 | 119.45 (13) | C6—N1—C2 | 122.84 (12) |
C5—C6—N1 | 119.23 (13) | C6—N1—H1 | 118.6 |
C5—C6—C21 | 126.22 (14) | C2—N1—H1 | 118.6 |
N1—C6—C21 | 114.55 (13) | C21—N21—O21 | 111.88 (13) |
N21—C21—C6 | 118.26 (15) | N21—O21—H21 | 109.5 |
N21—C21—H21A | 120.9 | C31—O32—C32 | 116.16 (14) |
C6—C21—H21A | 120.9 | C51—O52—C52 | 117.42 (15) |
C41—S41—C44—C43 | 6.6 (11) | C43—C42—C41—C4 | −177.0 (6) |
S41—C44—C43—C42 | −7.7 (13) | C43—C42—C41—S42 | −170 (3) |
C44—C43—C42—C41 | 5.7 (13) | C43—C42—C41—S41 | −1.4 (10) |
C41—C72—C74—C73 | −3.4 (15) | C5—C4—C41—C72 | 21.0 (8) |
C72—C74—C73—S42 | 4.8 (13) | C3—C4—C41—C72 | −101.9 (7) |
C41—S42—C73—C74 | −4.0 (9) | C5—C4—C41—C42 | −158.9 (6) |
N1—C2—C3—C51 | −173.51 (14) | C3—C4—C41—C42 | 78.3 (6) |
C61—C2—C3—C51 | 4.0 (2) | C5—C4—C41—S42 | −160.47 (15) |
N1—C2—C3—C4 | 6.9 (2) | C3—C4—C41—S42 | 76.65 (18) |
C61—C2—C3—C4 | −175.60 (15) | C5—C4—C41—S41 | 26.1 (2) |
C2—C3—C4—C41 | 93.03 (16) | C3—C4—C41—S41 | −96.76 (19) |
C51—C3—C4—C41 | −86.56 (15) | C73—S42—C41—C72 | 1.6 (7) |
C2—C3—C4—C5 | −30.95 (18) | C73—S42—C41—C42 | 9 (3) |
C51—C3—C4—C5 | 149.46 (13) | C73—S42—C41—C4 | −177.2 (4) |
C41—C4—C5—C6 | −91.08 (15) | C73—S42—C41—S41 | −3.6 (5) |
C3—C4—C5—C6 | 31.81 (18) | C44—S41—C41—C72 | −30 (4) |
C41—C4—C5—C31 | 88.67 (16) | C44—S41—C41—C42 | −2.5 (7) |
C3—C4—C5—C31 | −148.44 (12) | C44—S41—C41—C4 | 173.7 (6) |
C31—C5—C6—N1 | 171.40 (13) | C44—S41—C41—S42 | 0.1 (6) |
C4—C5—C6—N1 | −8.9 (2) | C2—C3—C51—O51 | −14.4 (3) |
C31—C5—C6—C21 | −7.8 (2) | C4—C3—C51—O51 | 165.22 (19) |
C4—C5—C6—C21 | 171.96 (14) | C2—C3—C51—O52 | 167.98 (14) |
C5—C6—C21—N21 | 178.60 (15) | C4—C3—C51—O52 | −12.43 (19) |
N1—C6—C21—N21 | −0.6 (2) | C5—C6—N1—C2 | −19.7 (2) |
C6—C5—C31—O31 | 0.4 (2) | C21—C6—N1—C2 | 159.62 (14) |
C4—C5—C31—O31 | −179.30 (15) | C3—C2—N1—C6 | 20.6 (2) |
C6—C5—C31—O32 | 179.28 (13) | C61—C2—N1—C6 | −157.19 (15) |
C4—C5—C31—O32 | −0.47 (19) | C6—C21—N21—O21 | 179.06 (13) |
C74—C72—C41—C42 | −0.7 (13) | O31—C31—O32—C32 | −2.1 (2) |
C74—C72—C41—C4 | 179.4 (8) | C5—C31—O32—C32 | 179.02 (16) |
C74—C72—C41—S42 | 0.7 (13) | O51—C51—O52—C52 | 5.9 (3) |
C74—C72—C41—S41 | 153 (5) | C3—C51—O52—C52 | −176.31 (16) |
C43—C42—C41—C72 | 3.1 (11) |
D—H···A | D—H | H···A | D···A | D—H···A |
N1—H1···O21i | 0.86 | 2.19 | 2.956 (2) | 148 |
O21—H21···O31i | 0.82 | 1.92 | 2.732 (2) | 168 |
Symmetry code: (i) x−1/2, −y+3/2, −z+1. |
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