Information card for entry 2203113
Chemical name |
3-Chloromethyl-5-methoxy-4-methoxycarbonyl-3-oxo-2,3-dihydro-[1,3]oxaphosphole monohydrate |
Formula |
C7 H12 Cl O6 P |
Calculated formula |
C7 H12 Cl O6 P |
SMILES |
P1(=O)(C(=C(OC)OC1)C(=O)OC)CCl.O |
Title of publication |
3-Chloromethyl-5-methoxy-4-methoxycarbonyl-3-oxo-2,3-dihydro-[1,3]oxaphosphole monohydrate |
Authors of publication |
Ciptadi, Ciptadi; Cristau, Henri Jean; Bekro, Yves Alain; Tillard, Monique; Virieux, David |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2004 |
Journal volume |
60 |
Journal issue |
1 |
Pages of publication |
o99 - o101 |
a |
7.6307 ± 0.0007 Å |
b |
8.5404 ± 0.0008 Å |
c |
9.1204 ± 0.001 Å |
α |
71.019 ± 0.009° |
β |
81.102 ± 0.008° |
γ |
72.999 ± 0.008° |
Cell volume |
536.32 ± 0.1 Å3 |
Cell temperature |
293 ± 2 K |
Ambient diffraction temperature |
293 ± 2 K |
Number of distinct elements |
5 |
Space group number |
2 |
Hermann-Mauguin space group symbol |
P -1 |
Hall space group symbol |
-P 1 |
Residual factor for all reflections |
0.0481 |
Residual factor for significantly intense reflections |
0.0436 |
Weighted residual factors for significantly intense reflections |
0.1257 |
Weighted residual factors for all reflections included in the refinement |
0.1315 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.098 |
Diffraction radiation wavelength |
0.71073 Å |
Diffraction radiation type |
MoKα |
Has coordinates |
Yes |
Has disorder |
No |
Has Fobs |
Yes |
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https://www.crystallography.net/2203113.html