Crystallography Open Database

Information card for entry 2238781

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Structure parameters

Chemical name	2-Amino-6-chloro-<i>N</i>-methylbenzamide
Formula	C8 H9 Cl N2 O
Calculated formula	C8 H9 Cl N2 O
SMILES	CNC(=O)c1c(N)cccc1Cl
Title of publication	2-Amino-6-chloro-<i>N</i>-methylbenzamide
Authors of publication	Liang, Yan-Hui; Mei, Xiang-Dong; Li, Yao-Fa; Pan, Wen-Liang; Ning, Jun
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	11
Pages of publication	o1642
a	9.2709 ± 0.0019 Å
b	11.812 ± 0.002 Å
c	15.982 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1750.2 ± 0.6 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0741
Residual factor for significantly intense reflections	0.0646
Weighted residual factors for significantly intense reflections	0.1331
Weighted residual factors for all reflections included in the refinement	0.1386
Goodness-of-fit parameter for all reflections included in the refinement	1.174
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
301806 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure.	2238781.cif
176798	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2238781.cif
91197	2013-12-09	cif/ Adding structures of 2238781 via cif-deposit CGI script.	2238781.cif