Crystallography Open Database

Information card for entry 2207321

2207320 << 2207321 >> 2207322

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Structure parameters

Chemical name	Methyl 5-chloro-2-(trifluoromethylsulfonamido)benzoate
Formula	C9 H7 Cl F3 N O4 S
Calculated formula	C9 H7 Cl F3 N O4 S
SMILES	Clc1ccc(NS(=O)(=O)C(F)(F)F)c(c1)C(=O)OC
Title of publication	Methyl 5-chloro-2-{[(trifluoromethyl)sulfonyl]amino}benzoate
Authors of publication	Kimura, Masaharu; Hourai, Shinji
Journal of publication	Acta Crystallographica Section E
Year of publication	2005
Journal volume	61
Journal issue	11
Pages of publication	o3944 - o3945
a	5.341 ± 0.002 Å
b	9.887 ± 0.001 Å
c	11.754 ± 0.003 Å
α	85.212 ± 0.009°
β	85.47 ± 0.01°
γ	88.939 ± 0.006°
Cell volume	616.5 ± 0.3 Å³
Cell temperature	296.1 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.105
Weighted residual factors for all reflections included in the refinement	0.284
Goodness-of-fit parameter for all reflections included in the refinement	1.062
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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