Crystallography Open Database

Information card for entry 8103100

Preview

Coordinates	8103100.cif

Structure parameters

Chemical name	2-acetamido-5-bromo benzoic acid
Formula	C9 H8 Br N O3
Calculated formula	C9 H8 Br N O3
SMILES	Brc1ccc(NC(=O)C)c(c1)C(=O)O
Title of publication	Crystal structure of 2-acetamido-5-bromobenzoic acid, C9H8BrNO3
Authors of publication	Wenxiu Sun; Qilong Hu; Chunming Ding; Yan Duan; Jingwen Jia
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2011
Journal volume	226
Journal issue	1
Pages of publication	75
a	14.919 ± 0.004 Å
b	9.333 ± 0.002 Å
c	15.508 ± 0.004 Å
α	90°
β	113.129 ± 0.013°
γ	90°
Cell volume	1985.8 ± 0.9 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0487
Residual factor for significantly intense reflections	0.0382
Weighted residual factors for significantly intense reflections	0.0951
Weighted residual factors for all reflections included in the refinement	0.1005
Goodness-of-fit parameter for all reflections included in the refinement	1.085
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
176728 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8.	8103100.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8103100.cif
29029	2011-11-02	../uploads/cif-deposit/cod/cif Adding structures of 8103100 via cif-deposit CGI script.	8103100.cif