Crystallography Open Database

Information card for entry 1520186

1520185 << 1520186 >> 1520187

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Coordinates	1520186.cif
External links	PubChem

Structure parameters

Chemical name	N-(4-bromophenyl)propanamide
Formula	C9 H10 Br N O
Calculated formula	C9 H10 Br N O
SMILES	c1(ccc(cc1)Br)NC(=O)CC
Title of publication	N-(4-bromophenyl)propanamide
Authors of publication	Huth, Susanne L.; Threlfall, Terry L.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2008
Pages of publication	537
a	9.3819 ± 0.0002 Å
b	9.2804 ± 0.0002 Å
c	20.7436 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	1806.1 ± 0.07 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0419
Residual factor for significantly intense reflections	0.0294
Weighted residual factors for significantly intense reflections	0.0579
Weighted residual factors for all reflections included in the refinement	0.0644
Goodness-of-fit parameter for all reflections included in the refinement	1.086
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
301777 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/52 Each referenced PubChem compound corresponds to the full crystal structure.	1520186.cif
176428	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	1520186.cif
137633	2015-06-01	cif/ Adding structures of 1520186 via cif-deposit CGI script.	1520186.cif