Crystallography Open Database

Information card for entry 4025820

Preview

Coordinates	4025820.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H14 Cl O P
Calculated formula	C10 H14 Cl O P
SMILES	c1(ccccc1)[P@@](=O)(C(C)(C)C)Cl
Title of publication	Stereospecific Halogenation of P(O)-H Bonds with Copper(II) Chloride Affording Optically Active Z1Z2P(O)Cl
Authors of publication	Yongbo Zhou; Gang Wang; Yuta Saga; Ruwei Shen; Midori Goto; Yufen Zhao; Li-Biao Han
Journal of publication	Journal of Organic Chemistry
Year of publication	2010
Journal volume	75
Pages of publication	7924 - 7927
a	7.9362 ± 0.0004 Å
b	12.0141 ± 0.0006 Å
c	12.061 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	1149.97 ± 0.1 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	5
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	0.0265
Residual factor for significantly intense reflections	0.0251
Weighted residual factors for significantly intense reflections	0.0744
Weighted residual factors for all reflections included in the refinement	0.0765
Goodness-of-fit parameter for all reflections included in the refinement	0.868
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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