Crystallography Open Database

Information card for entry 7224949

Preview

Coordinates	7224949.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(S)-tert-butyl 3-(2-(4-chlorophenyl)-2-oxoethyl)-2-oxo-3-(10-oxo-9,10-dihydroanthr acen-9-yl)indoline-1-carboxylate
Formula	C35 H28 Cl N O5
Calculated formula	C35 H28 Cl N O5
SMILES	Clc1ccc(C(=O)C[C@]2(C(=O)N(c3c2cccc3)C(=O)OC(C)(C)C)C2c3c(C(=O)c4c2cccc4)cccc3)cc1
Title of publication	Bifunctional thiourea catalyzed asymmetric Michael addition of anthrone to methyleneindolinones
Authors of publication	Zhao, Huaili; Xiao, Mingyan; Xu, Lubin; Wang, Liang; Xiao, Jian
Journal of publication	RSC Adv.
Year of publication	2016
Journal volume	6
Journal issue	45
Pages of publication	38558
a	9.6372 ± 0.0004 Å
b	15.6851 ± 0.0007 Å
c	9.8491 ± 0.0004 Å
α	90°
β	100.796 ± 0.0011°
γ	90°
Cell volume	1462.44 ± 0.11 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 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	0.1017
Residual factor for significantly intense reflections	0.0824
Weighted residual factors for significantly intense reflections	0.2112
Weighted residual factors for all reflections included in the refinement	0.2394
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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
182203 (current)	2016-04-19	cif/ Adding structures of 7224949, 7224950 via cif-deposit CGI script.	7224949.cif