Crystallography Open Database

Information card for entry 7215812

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Structure parameters

Formula	C11 H10 Br N O3
Calculated formula	C11 H10 Br N O3
SMILES	Brc1cc2c(cc1)N(C(=O)C2(C)OC=O)C
Title of publication	Visible-light-induced photocatalytic formyloxylation reactions of 3-bromooxindoles with water and DMF: the scope and mechanism
Authors of publication	Zou, You-Quan; Guo, Wei; Liu, Feng-Lei; Lu, Liang-Qiu; Chen, Jia-Rong; Xiao, Wen-Jing
Journal of publication	Green Chemistry
Year of publication	2014
Journal volume	16
Journal issue	8
Pages of publication	3787
a	12.936 ± 0.003 Å
b	12.022 ± 0.002 Å
c	14.578 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	2267.1 ± 0.8 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0491
Residual factor for significantly intense reflections	0.0346
Weighted residual factors for significantly intense reflections	0.1023
Weighted residual factors for all reflections included in the refinement	0.1224
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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
301864 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure.	7215812.cif
180489	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/58.	7215812.cif
121725	2014-08-08	cif/ Updating files of 7215812 Original log message: Adding full bibliography for 7215812.cif.	7215812.cif
113268	2014-05-09	cif/ Adding structures of 7215812 via cif-deposit CGI script.	7215812.cif