Crystallography Open Database

Information card for entry 2311151

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Structure parameters

Chemical name	2-(4-Bromophenyl)-4-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5<i>H</i>-cyclohepta[<i>b</i>]pyridine
Formula	C23 H22 Br N O
Calculated formula	C23 H22 Br N O
SMILES	Brc1ccc(c2nc3c(c(c2)c2ccc(OC)cc2)CCCCC3)cc1
Title of publication	2-(4-Bromo-phen-yl)-4-(4-meth-oxy-phen-yl)-6,7,8,9-tetra-hydro-5H-cyclo-hepta-[b]pyridine.
Authors of publication	Celik, Ismail; Akkurt, Mehmet; Gezegen, Hayreddin; Kazak, Canan
Journal of publication	Acta crystallographica. Section E, Structure reports online
Year of publication	2013
Journal volume	69
Journal issue	Pt 6
Pages of publication	o956
a	10.409 ± 0.005 Å
b	10.054 ± 0.005 Å
c	18.428 ± 0.005 Å
α	90°
β	94.85 ± 0.005°
γ	90°
Cell volume	1921.6 ± 1.4 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	0.0799
Residual factor for significantly intense reflections	0.0596
Weighted residual factors for significantly intense reflections	0.1097
Weighted residual factors for all reflections included in the refinement	0.1187
Goodness-of-fit parameter for all reflections included in the refinement	1.117
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
301809 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/31/ Each referenced PubChem compound corresponds to the full crystal structure.	2311151.cif
245623	2019-12-25	cif/ Adding structures of 2311151 via cif-deposit CGI script.	2311151.cif