Crystallography Open Database

Information card for entry 2101912

2101911 << 2101912 >> 2101913

Preview

No preview available: file is not found.

Coordinates	Coordinates are not available: file is not found.
Original IUCr paper	HTML

Structure parameters

Formula	C11 H15 O4 P
Calculated formula	C11 H15 O4 P
SMILES	P(=O)(OC)(OC)C(O)/C=C/c1ccccc1
Title of publication	Application of Wallach's Rule in a Comparison of the X-ray Crystal Structures of the Racemate and the (<i>S</i>) Enantiomer of (1-Hydroxy-3-phenyl-2-propenyl) Dimethylphosphonate
Authors of publication	Blazis, Vincent J.; Koeller, Kevin J.; Rath, Nigam P.; Spilling, Christopher D.
Journal of publication	Acta Crystallographica Section B
Year of publication	1997
Journal volume	53
Journal issue	5
Pages of publication	838 - 842
a	10.1737 ± 0.0001 Å
b	13.9127 ± 0.0001 Å
c	8.7336 ± 0.0001 Å
α	90°
β	107.037 ± 0.001°
γ	90°
Cell volume	1181.94 ± 0.02 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.043
Residual factor for significantly intense reflections	0.033
Weighted residual factors for all reflections	0.097
Weighted residual factors for significantly intense reflections	0.089
Goodness-of-fit parameter for all reflections	1.04
Goodness-of-fit parameter for significantly intense reflections	1.06
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Version history is temporarily not available due to server issues.