Crystallography Open Database

Information card for entry 4027777

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Structure parameters

Formula	C20 H17 Br N2 O6
Calculated formula	C20 H17 Br N2 O6
SMILES	Brc1ccc([C@H]([C@@]2(N(c3c(cccc3)C2=O)C(=O)C)C(=O)OC)CN(=O)=O)cc1
Title of publication	Organocatalytic Asymmetric Michael Addition of Oxindoles to Nitroolefins for the Synthesis of 2,2-Disubstituted Oxindoles Bearing Adjacent Quaternary and Tertiary Stereocenters
Authors of publication	Cheng-Yong Jin; Yao Wang; Yao-Zong Liu; Chao Shen; Peng-Fei Xu
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	11307 - 11312
a	12.6 ± 0.03 Å
b	9.57 ± 0.03 Å
c	17.72 ± 0.05 Å
α	90°
β	105.88 ± 0.02°
γ	90°
Cell volume	2055 ± 10 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.1502
Residual factor for significantly intense reflections	0.0513
Weighted residual factors for significantly intense reflections	0.1102
Weighted residual factors for all reflections included in the refinement	0.1558
Goodness-of-fit parameter for all reflections included in the refinement	0.872
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.	4027777.cif
178456	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 4/02/77.	4027777.cif
81863	2013-04-17	cif/ Adding structures of 4027777 via cif-deposit CGI script.	4027777.cif