Crystallography Open Database

Information card for entry 7224950

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Structure parameters

Chemical name	(R)-tert-butyl 4-chloro-2-oxo-3-((S)-2-oxo-1-(10-oxo-9,10-dihydroanthracen-9-yl) -2-phenylethyl)indoline-1-carboxylate
Formula	C35 H28 Cl N O5
Calculated formula	C35 H28 Cl N O5
SMILES	Clc1c2[C@H](C(=O)N(c2ccc1)C(=O)OC(C)(C)C)[C@H](C1c2ccccc2C(=O)c2c1cccc2)C(=O)c1ccccc1.Clc1c2[C@@H](C(=O)N(c2ccc1)C(=O)OC(C)(C)C)[C@@H](C1c2ccccc2C(=O)c2c1cccc2)C(=O)c1ccccc1
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	14.9648 ± 0.0006 Å
b	9.7262 ± 0.0004 Å
c	20.3605 ± 0.0008 Å
α	90°
β	99.0019 ± 0.0012°
γ	90°
Cell volume	2927 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1305
Residual factor for significantly intense reflections	0.1001
Weighted residual factors for significantly intense reflections	0.2548
Weighted residual factors for all reflections included in the refinement	0.3042
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7224950.cif
182203	2016-04-19	cif/ Adding structures of 7224949, 7224950 via cif-deposit CGI script.	7224950.cif