Crystallography Open Database

Information card for entry 2006868

2006867 << 2006868 >> 2006869

Preview

Coordinates	2006868.cif
Original IUCr paper	HTML

Structure parameters

Formula	C18 H20 N O6 P
Calculated formula	C18 H20 N O6 P
SMILES	P(=O)(OC)(OC)[C@H](OC(=O)Nc1ccccc1)[C@@H]1O[C@H]1c1ccccc1.P(=O)(OC)(OC)[C@@H](OC(=O)Nc1ccccc1)[C@H]1O[C@@H]1c1ccccc1
Title of publication	Dimethyl (±)-(1<i>S</i>,2<i>R</i>,3<i>S</i>*)-[3-phenyl-1-(<i>N</i>-phenylcarbamoyloxy)-2,3-epoxypropyl]phosphonate
Authors of publication	Boehlow, Todd; De la Cruz, Antonette; Rath, Nigam P.; Spilling, Christopher D.
Journal of publication	Acta Crystallographica Section C
Year of publication	1997
Journal volume	53
Journal issue	12
Pages of publication	1947 - 1949
a	11.8479 ± 0.0001 Å
b	9.4494 ± 0.0002 Å
c	17.8596 ± 0.0003 Å
α	90°
β	108.384 ± 0.001°
γ	90°
Cell volume	1897.44 ± 0.05 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	5
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	0.084
Residual factor for significantly intense reflections	0.0554
Weighted residual factors for all reflections	0.1286
Weighted residual factors for significantly intense reflections	0.1121
Goodness-of-fit parameter for all reflections	1.147
Goodness-of-fit parameter for significantly intense reflections	1.206
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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