Crystallography Open Database

Information card for entry 1553232

Preview

Coordinates	1553232.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H34 N O4 P S
Calculated formula	C38 H34 N O4 P S
SMILES	N1(S(=O)(=O)c2ccccc2)C(=O)C(/C(c2c1ccc(c2)C)=C\c1ccc(cc1)C)(CP(=O)(c1ccccc1)c1ccccc1)C
Title of publication	Metal-free oxidative hydrophosphinylation of 1,7-enynes
Authors of publication	Zhu, Yi-Long; Wang, De-Cai; Jiang, Bo; Hao, Wen-Juan; Wei, Ping; Wang, Ai-Fang; Qiu, Jiang-Kai; Tu, Shu-Jiang
Journal of publication	Organic Chemistry Frontiers
Year of publication	2016
Journal volume	3
Journal issue	3
Pages of publication	385
a	13.83 ± 0.0011 Å
b	21.2702 ± 0.0018 Å
c	14.1309 ± 0.0013 Å
α	90°
β	119.452 ± 0.003°
γ	90°
Cell volume	3619.6 ± 0.5 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
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	0.2249
Residual factor for significantly intense reflections	0.0994
Weighted residual factors for significantly intense reflections	0.2293
Weighted residual factors for all reflections included in the refinement	0.249
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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
233725 (current)	2019-11-23	cif/ Adding structures of 1553232 via cif-deposit CGI script.	1553232.cif