Crystallography Open Database

Information card for entry 2229675

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Structure parameters

Common name	4-{[(4-Methylphenyl)sulfonyl]amino}benzoic acid
Chemical name	4-{[(4-Methylphenyl)sulfonyl]amino}benzoic acid
Formula	C14 H13 N O4 S
Calculated formula	C14 H13 N O4 S
SMILES	c1(ccc(cc1)C(=O)O)NS(=O)(=O)c1ccc(cc1)C
Title of publication	4-{[(4-Methylphenyl)sulfonyl]amino}benzoic acid
Authors of publication	Mustafa, Ghulam; Khan, Islam Ullah; Zia-ur-Rehman, Muhammad; Sharif, Shahzad; Arshad, Muhammad Nadeem
Journal of publication	Acta Crystallographica Section E
Year of publication	2011
Journal volume	67
Journal issue	4
Pages of publication	o1018
a	5.1588 ± 0.0002 Å
b	6.9277 ± 0.0002 Å
c	20.035 ± 0.0006 Å
α	83.574 ± 0.001°
β	86.357 ± 0.001°
γ	72.824 ± 0.001°
Cell volume	679.44 ± 0.04 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0575
Residual factor for significantly intense reflections	0.0442
Weighted residual factors for significantly intense reflections	0.1313
Weighted residual factors for all reflections included in the refinement	0.1467
Goodness-of-fit parameter for all reflections included in the refinement	1.005
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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