Crystallography Open Database

Information card for entry 2012711

2012710 << 2012711 >> 2012712

Preview

Structure parameters

Chemical name	2-[1-(Phenylsulfonyl)ethyl]benzoic acid
Formula	C15 H14 O4 S
Calculated formula	C15 H14 O4 S
SMILES	S(=O)(=O)(C(c1c(C(=O)O)cccc1)C)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	12.8969 ± 0.0003 Å
b	8.5064 ± 0.0001 Å
c	13.0472 ± 0.0003 Å
α	90°
β	109.803 ± 0.001°
γ	90°
Cell volume	1346.71 ± 0.05 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.069
Residual factor for significantly intense reflections	0.049
Weighted residual factors for significantly intense reflections	0.117
Weighted residual factors for all reflections included in the refinement	0.124
Goodness-of-fit parameter for all reflections included in the refinement	0.938
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Version history is temporarily not available due to server issues.