Crystallography Open Database

Information card for entry 7219943

7219942 << 7219943 >> 7219944

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Structure parameters

Formula	C26 H25 Br N2 O
Calculated formula	C26 H25 Br N2 O
SMILES	Brc1ccc(C(=O)Nc2cccc3ccc(nc23)C23CC4CC(C2)CC(C3)C4)cc1
Title of publication	Copper-Catalyzed C-H Alkylation of 8-Aminoquinolines via 8-Amide Chelation Assistance
Authors of publication	Xia, Xiao-Feng; Zhu, Su-Li; Gu, Zhen; Wang, Haijun
Journal of publication	RSC Adv.
Year of publication	2015
a	30.616 ± 0.0015 Å
b	6.633 ± 0.0002 Å
c	20.9653 ± 0.001 Å
α	90°
β	93.234 ± 0.004°
γ	90°
Cell volume	4250.8 ± 0.3 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	I 2/c 1 1
Hall space group symbol	-I 2yc
Residual factor for all reflections	0.0444
Residual factor for significantly intense reflections	0.0388
Weighted residual factors for significantly intense reflections	0.1043
Weighted residual factors for all reflections included in the refinement	0.1107
Goodness-of-fit parameter for all reflections included in the refinement	1.034
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
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.	7219943.cif
180530	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 7/21/99.	7219943.cif
134143	2015-03-19	cif/ Adding structures of 7219943 via cif-deposit CGI script.	7219943.cif