Crystallography Open Database

Information card for entry 2012712

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Structure parameters

Chemical name	2-[1-(Phenylsulfonyl)propyl]benzoic acid
Formula	C16 H16 O4 S
Calculated formula	C16 H16 O4 S
SMILES	S(=O)(=O)(C(c1c(cccc1)C(=O)O)CC)c1ccccc1
Title of publication	2-[1-(Phenylsulfonyl)ethyl]benzoic acid and 2-[1-(phenylsulfonyl)propyl]benzoic acid
Authors of publication	Sethu Sankar, K.; Velmurugan, D.; Thirumamagal, B. T. S.; Shanmuga Sundara Raj, S.; Fun, H.-K.; Moon, Jib-Kim
Journal of publication	Acta Crystallographica Section C
Year of publication	2002
Journal volume	58
Journal issue	5
Pages of publication	o257 - o259
a	7.4805 ± 0.001 Å
b	7.5125 ± 0.0009 Å
c	14.4853 ± 0.0018 Å
α	94.634 ± 0.009°
β	91.807 ± 0.001°
γ	116.02 ± 0.008°
Cell volume	727.09 ± 0.17 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.056
Residual factor for significantly intense reflections	0.04
Weighted residual factors for significantly intense reflections	0.098
Weighted residual factors for all reflections included in the refinement	0.107
Goodness-of-fit parameter for all reflections included in the refinement	1.014
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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