Crystallography Open Database

Information card for entry 2231592

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Structure parameters

Chemical name	4-[(4-Methoxybenzenesulfonamido)methyl]cyclohexane-1-carboxylic acid
Formula	C15 H21 N O5 S
Calculated formula	C15 H21 N O5 S
SMILES	S(=O)(=O)(NCC1CCC(CC1)C(=O)O)c1ccc(OC)cc1
Title of publication	4-[(4-Methoxybenzenesulfonamido)methyl]cyclohexane-1-carboxylic acid
Authors of publication	Ashfaq, Muhammad; Iram, Samina; Akkurt, Mehmet; Khan, Islam Ullah; Mustafa, Ghulam; Danish, Muhammad
Journal of publication	Acta Crystallographica Section E
Year of publication	2011
Journal volume	67
Journal issue	9
Pages of publication	o2248 - o2249
a	5.9119 ± 0.0003 Å
b	10.7223 ± 0.0007 Å
c	26.6453 ± 0.0015 Å
α	79.736 ± 0.003°
β	89.813 ± 0.003°
γ	75.518 ± 0.003°
Cell volume	1607.67 ± 0.16 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	0.1041
Residual factor for significantly intense reflections	0.0699
Weighted residual factors for significantly intense reflections	0.1862
Weighted residual factors for all reflections included in the refinement	0.2175
Goodness-of-fit parameter for all reflections included in the refinement	1.032
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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