Crystallography Open Database

Information card for entry 4027066

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Structure parameters

Formula	C21 H17 Br N2 O4
Calculated formula	C21 H17 Br N2 O4
SMILES	Brc1ccc(N2C(=O)[C@@H]([C@]([N]#[C])(C(=O)OCC)c3ccccc3)CC2=O)cc1
Title of publication	Asymmetric Michael Addition of α-Substituted Isocyanoacetates with Maleimides Catalyzed by Chiral Tertiary Amine Thiourea
Authors of publication	Jian-Fei Bai; Liang-Liang Wang; Lin Peng; Yun-Long Guo; Li-Na Jia; Fang Tian; Guang-Yun He; Xiao-Ying Xu; Li-Xin Wang
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	2947 - 2953
a	6.611 ± 0.003 Å
b	14.222 ± 0.006 Å
c	20.57 ± 0.009 Å
α	90°
β	90°
γ	90°
Cell volume	1934 ± 1.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.143
Residual factor for significantly intense reflections	0.0952
Weighted residual factors for significantly intense reflections	0.2499
Weighted residual factors for all reflections included in the refinement	0.279
Goodness-of-fit parameter for all reflections included in the refinement	1.125
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.	4027066.cif
178449	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 4/02/70.	4027066.cif
81134	2013-04-14	cif/ Adding structures of 4027066 via cif-deposit CGI script.	4027066.cif