Crystallography Open Database

Information card for entry 4038466

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Structure parameters

Formula	C12 H10 Br N O2
Calculated formula	C12 H10 Br N O2
SMILES	Brc1ccc(cc1)c1[nH]ccc1C(=O)OC
Title of publication	IBX-Promoted Oxidative Cyclization of N-Hydroxyalkyl Enamines: A Metal-free Approach towards 2,3-Disubstituted Pyrroles and Pyridines.
Authors of publication	Gao, Peng; Chen, Huai-Juan; Bai, Zi-Jing; Zhao, Mi-Na; Yang, Desuo; Wang, Juan; Wang, Ning; Du, Lele; Guan, Zheng-Hui
Journal of publication	The Journal of organic chemistry
Year of publication	2020
a	9.601 ± 0.002 Å
b	9.516 ± 0.002 Å
c	12.832 ± 0.003 Å
α	90°
β	92.868 ± 0.004°
γ	90°
Cell volume	1170.9 ± 0.4 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.071
Residual factor for significantly intense reflections	0.0416
Weighted residual factors for significantly intense reflections	0.0919
Weighted residual factors for all reflections included in the refinement	0.1058
Goodness-of-fit parameter for all reflections included in the refinement	1.015
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
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4038466.cif
253016	2020-06-09	cif/ Adding structures of 4038466 via cif-deposit CGI script.	4038466.cif