Crystallography Open Database

Information card for entry 2311827

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Structure parameters

Chemical name	<i>N</i>-(4-Bromo-3-methylphenyl)-2-(2-chlorophenyl)acetamide
Formula	C15 H13 Br Cl N O
Calculated formula	C15 H13 Br Cl N O
SMILES	C(=O)(Nc1cc(c(Br)cc1)C)Cc1c(Cl)cccc1
Title of publication	Halogenated C,N-diarylacetamides: molecular conformations and supramolecular assembly.
Authors of publication	Nayak, Prakash S.; Jasinski, Jerry P.; Golen, James A.; Narayana, Badiadka; Kaur, Manpreet; Yathirajan, Hemmige S.; Glidewell, Christopher
Journal of publication	Acta crystallographica. Section C, Structural chemistry
Year of publication	2014
Journal volume	70
Journal issue	Pt 9
Pages of publication	889 - 894
a	11.8458 ± 0.0008 Å
b	4.7282 ± 0.0003 Å
c	25.0757 ± 0.0015 Å
α	90°
β	98.133 ± 0.005°
γ	90°
Cell volume	1390.35 ± 0.15 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
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	0.098
Residual factor for significantly intense reflections	0.0635
Weighted residual factors for significantly intense reflections	0.1253
Weighted residual factors for all reflections included in the refinement	0.1407
Goodness-of-fit parameter for all reflections included in the refinement	1.082
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.	2311827.cif
246128	2019-12-26	cif/ Adding structures of 2311824, 2311825, 2311826, 2311827 via cif-deposit CGI script.	2311827.cif