Crystallography Open Database

Information card for entry 7110264

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Structure parameters

Formula	C21 H18 Br N O4
Calculated formula	C21 H18 Br N O4
SMILES	Brc1ccc2N(C(=O)[C@]3(OC(=O)C=C(OC)[C@H]3C)c2c1)Cc1ccccc1
Title of publication	Magnesium(II)-catalyzed asymmetric hetero-Diels-Alder reaction of Brassard's dienes with isatins
Authors of publication	Jianfeng Zheng; Lili Lin; Yulong Kuang; Jiannan Zhao; Xiaohua Liu; Xiaoming Feng
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	994
a	8.1267 ± 0.0003 Å
b	14.4806 ± 0.0007 Å
c	15.9625 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	1878.46 ± 0.16 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293.15 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	0.0775
Residual factor for significantly intense reflections	0.0476
Weighted residual factors for significantly intense reflections	0.0697
Weighted residual factors for all reflections included in the refinement	0.0789
Goodness-of-fit parameter for all reflections included in the refinement	1.016
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7110264.cif
180216	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/02.	7110264.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7110264.cif
93866	2014-01-20	cif/ Adding structures of 7110264 via cif-deposit CGI script.	7110264.cif