Crystallography Open Database

Information card for entry 4519163

4519162 << 4519163 >> 4519164

Preview

Coordinates	4519163.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H37 Cl3 N O4 P S
Calculated formula	C33 H37 Cl3 N O4 P S
SMILES	ClC(Cl)Cl.[S@@](=N)(=O)(c1cc(ccc1OP(=O)(c1ccccc1)c1ccccc1)C(C)(C)C)c1cc(C(C)(C)C)ccc1O
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	11.8935 ± 0.0012 Å
b	13.9039 ± 0.0016 Å
c	21.127 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	3493.7 ± 0.7 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 K
Number of distinct elements	7
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	0.124
Residual factor for significantly intense reflections	0.0739
Weighted residual factors for significantly intense reflections	0.1704
Weighted residual factors for all reflections included in the refinement	0.2019
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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
271029 (current)	2021-12-03	cif/ Adding structures of 4519163 via cif-deposit CGI script.	4519163.cif