Crystallography Open Database

Information card for entry 4036996

Preview

Coordinates	4036996.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H27 O2 P S
Calculated formula	C17 H27 O2 P S
SMILES	[P@](=O)(SC)(O[C@H]1[C@@H](CC[C@H](C1)C)C(C)C)c1ccccc1
Title of publication	Stereospecific Preparations of P-Stereogenic Phosphonothioates and Phosphonoselenoates.
Authors of publication	Wang, Wei-Min; Liu, Li-Juan; Yao, Lan; Meng, Fan-Jie; Sun, Yong-Ming; Zhao, Chang-Qiu; Xu, Qing; Han, Li-Biao
Journal of publication	The Journal of organic chemistry
Year of publication	2016
Journal volume	81
Journal issue	15
Pages of publication	6843 - 6847
a	8.517 ± 0.005 Å
b	6.258 ± 0.003 Å
c	18.063 ± 0.009 Å
α	90°
β	102.457 ± 0.006°
γ	90°
Cell volume	940.1 ± 0.9 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0774
Residual factor for significantly intense reflections	0.0536
Weighted residual factors for significantly intense reflections	0.1095
Weighted residual factors for all reflections included in the refinement	0.1229
Goodness-of-fit parameter for all reflections included in the refinement	1.068
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
235535 (current)	2019-11-23	cif/ Adding structures of 4036996 via cif-deposit CGI script.	4036996.cif