Crystallography Open Database

Information card for entry 2205150

2205149 << 2205150 >> 2205151

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Structure parameters

Common name	o-methylphenyl p-toluenesulfonate
Chemical name	2-methylphenyl 4-toluenesulfonate
Formula	C14 H14 O3 S
Calculated formula	C14 H14 O3 S
SMILES	S(=O)(=O)(Oc1ccccc1C)c1ccc(cc1)C
Title of publication	2-Methylphenyl 4-toluenesulfonate: supramolecular aggregation through weak C—H···O, C—H···π and π–π interactions
Authors of publication	Vadivelu Manivannan; Nagarajan Vembu; Maruthai Nallu; Kandasamy Sivakumar; Fronczek, Frank R.
Journal of publication	Acta Crystallographica Section E
Year of publication	2005
Journal volume	61
Journal issue	2
Pages of publication	o239 - o241
a	7.866 ± 0.0004 Å
b	20.076 ± 0.0009 Å
c	8.106 ± 0.0003 Å
α	90°
β	97.794 ± 0.002°
γ	90°
Cell volume	1268.26 ± 0.1 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0409
Weighted residual factors for significantly intense reflections	0.1047
Weighted residual factors for all reflections included in the refinement	0.1174
Goodness-of-fit parameter for all reflections included in the refinement	0.919
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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