Crystallography Open Database

Information card for entry 1543990

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Structure parameters

Formula	C19 H22 Br N O2
Calculated formula	C19 H22 Br N O2
SMILES	Brc1ccc(C(=O)C(c2c(ccc(c2)OC)N(C)C)(C)C)cc1
Title of publication	Intermolecular C-H Quaternary Alkylation of Aniline Derivatives Induced by Visible-Light Photoredox Catalysis.
Authors of publication	Cheng, Jie; Deng, Xia; Wang, Guoqiang; Li, Ying; Cheng, Xu; Li, Guigen
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	18
Pages of publication	4538 - 4541
a	18.966 ± 0.004 Å
b	12.681 ± 0.002 Å
c	16.462 ± 0.003 Å
α	90°
β	116.614 ± 0.003°
γ	90°
Cell volume	3539.7 ± 1.1 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0683
Residual factor for significantly intense reflections	0.045
Weighted residual factors for significantly intense reflections	0.1024
Weighted residual factors for all reflections included in the refinement	0.1106
Goodness-of-fit parameter for all reflections included in the refinement	0.999
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
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1543990.cif
187948	2016-11-06	cif/ Updating files of 1543990 Original log message: Adding full bibliography for 1543990.cif.	1543990.cif
186072	2016-08-30	cif/ Adding structures of 1543990 via cif-deposit CGI script.	1543990.cif