Crystallography Open Database

Information card for entry 1554747

Preview

Coordinates	1554747.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H17 Cl3 N2 O2 S
Calculated formula	C25 H17 Cl3 N2 O2 S
SMILES	c1(ccccc1[C@@H]1[C@@]2(C(=O)Nc3ccccc23)[C@]21SC(=NC2=O)c1ccccc1)Cl.ClCCl.c1(ccccc1[C@H]1[C@]2(C(=O)Nc3ccccc23)[C@@]21SC(=NC2=O)c1ccccc1)Cl.ClCCl
Title of publication	Organocatalytic asymmetric synthesis of highly functionalized spiro-thiazolone‒cyclopropane-oxindoles bearing two vicinal spiro quaternary centers
Authors of publication	Wang, Shengzheng; Guo, Zhongjie; Wu, Ying; Liu, Wei; Liu, Xueying; Zhang, Shengyong; Sheng, Chunquan
Journal of publication	Organic Chemistry Frontiers
Year of publication	2019
Journal volume	6
Journal issue	9
Pages of publication	1442
a	13.0109 ± 0.0008 Å
b	11.5329 ± 0.0005 Å
c	16.1284 ± 0.0009 Å
α	90°
β	109.629 ± 0.006°
γ	90°
Cell volume	2279.5 ± 0.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.1366
Residual factor for significantly intense reflections	0.1264
Weighted residual factors for significantly intense reflections	0.3338
Weighted residual factors for all reflections included in the refinement	0.338
Goodness-of-fit parameter for all reflections included in the refinement	1.073
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
238096 (current)	2019-11-24	cif/ Adding structures of 1554747 via cif-deposit CGI script.	1554747.cif