Crystallography Open Database

Information card for entry 1567157

Preview

Coordinates	1567157.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H25 N O4 S
Calculated formula	C30 H25 N O4 S
SMILES	S1(=O)(=O)N2[C@](c3c1cccc3)([C@@H](c1ccccc1[C@H]2c1ccccc1)c1ccccc1)C(=O)OCC
Title of publication	NickelII-catalyzed asymmetric photoenolization/Mannich reaction of (2-alkylphenyl) ketones
Authors of publication	Yang, Liangkun; Li, Wang-Yuren; Hou, Liuzhen; Zhan, Tangyu; Cao, Weidi; Liu, Xiaohua; Feng, Xiaoming
Journal of publication	Chemical Science
Year of publication	2022
Journal volume	13
Journal issue	29
Pages of publication	8576 - 8582
a	9.6145 ± 0.0002 Å
b	18.9746 ± 0.0004 Å
c	26.9615 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	4918.62 ± 0.18 Å³
Cell temperature	175 ± 2 K
Ambient diffraction temperature	175 ± 2 K
Number of distinct elements	5
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	0.0333
Residual factor for significantly intense reflections	0.0319
Weighted residual factors for significantly intense reflections	0.079
Weighted residual factors for all reflections included in the refinement	0.0812
Goodness-of-fit parameter for all reflections included in the refinement	1.039
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
299904 (current)	2025-06-02	cif/1: Fixing Z values and formulae	1567157.cif
277090	2022-08-06	cif/ Updating files of 1567156, 1567157 Original log message: Adding full bibliography for 1567156--1567157.cif.	1567157.cif
276159	2022-06-23	cif/ Adding structures of 1567156, 1567157 via cif-deposit CGI script.	1567157.cif