Crystallography Open Database

Information card for entry 1553559

Preview

Coordinates	1553559.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H31 N O7 S3
Calculated formula	C27 H31 N O7 S3
SMILES	S(=O)(=O)([C@H]1[C@H](N(S(=O)(=O)c2ccc(cc2)C)OS(=O)(=O)c2ccc(cc2)C)CCCC1)c1ccc(cc1)C.S(=O)(=O)([C@@H]1[C@@H](N(S(=O)(=O)c2ccc(cc2)C)OS(=O)(=O)c2ccc(cc2)C)CCCC1)c1ccc(cc1)C
Title of publication	tert-Butyl nitrite-mediated vicinal sulfoximation of alkenes with sulfinic acids: a highly efficient approach toward α-sulfonyl ketoximes
Authors of publication	Chen, Fei; Zhou, Neng-Neng; Zhan, Jun-Long; Han, Bing; Yu, Wei
Journal of publication	Organic Chemistry Frontiers
Year of publication	2017
Journal volume	4
Journal issue	1
Pages of publication	135
a	21.226 ± 0.003 Å
b	8.2493 ± 0.0007 Å
c	16.985 ± 0.002 Å
α	90°
β	109.61 ± 0.014°
γ	90°
Cell volume	2801.6 ± 0.6 Å³
Cell temperature	294.74 ± 0.1 K
Ambient diffraction temperature	294.74 ± 0.1 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	0.1316
Residual factor for significantly intense reflections	0.0909
Weighted residual factors for significantly intense reflections	0.2444
Weighted residual factors for all reflections included in the refinement	0.2645
Goodness-of-fit parameter for all reflections included in the refinement	1.073
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
235136 (current)	2019-11-23	cif/ Adding structures of 1553559, 1553560 via cif-deposit CGI script.	1553559.cif