Crystallography Open Database

Information card for entry 1543178

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Structure parameters

Chemical name	2-[(4-Chlorophenyl)(2-phenyl-1<i>H</i>-indol-3-yl)methyl]cyclohexan-1-one
Formula	C27 H24 Cl N O
Calculated formula	C27 H24 Cl N O
SMILES	Clc1ccc([C@@H](c2c3c([nH]c2c2ccccc2)cccc3)[C@H]2C(=O)CCCC2)cc1.Clc1ccc([C@H](c2c3c([nH]c2c2ccccc2)cccc3)[C@@H]2C(=O)CCCC2)cc1
Title of publication	2-[(4-Chlorophenyl)(2-phenyl-1<i>H</i>-indol-3-yl)methyl]cyclohexan-1-one
Authors of publication	Venkatachalam, M.; Srinivasan, N.; Krishnakumar, R. V.; Chitra, S.; Manisankar, P.
Journal of publication	IUCrData
Year of publication	2016
Journal volume	1
Journal issue	4
Pages of publication	x160644
a	7.2562 ± 0.0002 Å
b	16.4818 ± 0.0005 Å
c	18.0306 ± 0.0006 Å
α	90°
β	95.149 ± 0.002°
γ	90°
Cell volume	2147.67 ± 0.11 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0734
Residual factor for significantly intense reflections	0.0453
Weighted residual factors for significantly intense reflections	0.1087
Weighted residual factors for all reflections included in the refinement	0.1241
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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.	1543178.cif 1543178.hkl
182318	2016-04-28	cif/ hkl/ Adding structures of 1543178 via cif-deposit CGI script.	1543178.cif 1543178.hkl