Crystallography Open Database

Information card for entry 4027183

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Structure parameters

Formula	C31 H32 Br Cl2 N O3
Calculated formula	C31 H32 Br Cl2 N O3
SMILES	c1cccc2CC[C@@H]3[C@H]([C@H](C(=O)OC(C)(C)C)N([C@H]3c12)C(=O)c1ccc(cc1)Br)c1ccccc1.C(Cl)Cl
Title of publication	Asymmetric Phase-Transfer-Catalyzed Conjugate Addition of Glycine Imine to Exocyclic α,β-Unsaturated Ketones: Construction of Polycyclic Imines Containing Three Stereocenters
Authors of publication	Jing Nie; Ming-Qing Hua; Heng-Ying Xiong; Yan Zheng; Jun-An Ma
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	4209 - 4216
a	9.543 ± 0.012 Å
b	10.96 ± 0.013 Å
c	27.61 ± 0.03 Å
α	90°
β	90°
γ	90°
Cell volume	2888 ± 6 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
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	0.1514
Residual factor for significantly intense reflections	0.1261
Weighted residual factors for significantly intense reflections	0.3521
Weighted residual factors for all reflections included in the refinement	0.3733
Goodness-of-fit parameter for all reflections included in the refinement	1.301
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
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4027183.cif
178450	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/71.	4027183.cif
81251	2013-04-14	cif/ Adding structures of 4027183 via cif-deposit CGI script.	4027183.cif