Crystallography Open Database

Information card for entry 2101913

2101912 << 2101913 >> 2101914

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@H](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	7.36 Å
b	8.344 ± 0.0001 Å
c	20.4292 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	1254.59 ± 0.02 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.046
Residual factor for significantly intense reflections	0.04
Weighted residual factors for all reflections	0.107
Weighted residual factors for significantly intense reflections	0.103
Goodness-of-fit parameter for all reflections	1.04
Goodness-of-fit parameter for significantly intense reflections	1.05
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.