Crystallography Open Database

Information card for entry 4519164

4519163 << 4519164 >> 4519165

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Coordinates	4519164.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H17 N O5 S2
Calculated formula	C19 H17 N O5 S2
SMILES	[S@@](=O)(=N)(c1ccccc1O)c1c(OS(=O)(=O)c2ccc(C)cc2)cccc1
Title of publication	Access to S-Stereogenic Free Sulfoximines via Bifunctional Phosphonium Salt-Catalyzed Desymmetrization of Bisphenols
Authors of publication	Fang, Siqiang; Liu, Zanjiao; Zhang, Hongkui; Pan, Jianke; Chen, Yuan; Ren, Xiaoyu; Wang, Tianli
Journal of publication	ACS Catalysis
Year of publication	2021
Journal volume	11
Journal issue	22
Pages of publication	13902 - 13912
a	9.0907 ± 0.0003 Å
b	19.9189 ± 0.0008 Å
c	10.3884 ± 0.0004 Å
α	90°
β	94.407 ± 0.001°
γ	90°
Cell volume	1875.54 ± 0.12 Å³
Cell temperature	304 K
Ambient diffraction temperature	304 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	0.0664
Residual factor for significantly intense reflections	0.044
Weighted residual factors for significantly intense reflections	0.1
Weighted residual factors for all reflections included in the refinement	0.1132
Goodness-of-fit parameter for all reflections included in the refinement	1.018
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
271030 (current)	2021-12-03	cif/ Adding structures of 4519164 via cif-deposit CGI script.	4519164.cif