Crystallography Open Database

Information card for entry 2202138

2202137 << 2202138 >> 2202139

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Structure parameters

Common name	4-methoxylphenyl p-toluenesulfonate
Chemical name	4-Methoxyphenyl 4-toluenesulfonate
Formula	C14 H14 O4 S
Calculated formula	C14 H14 O4 S
SMILES	S(=O)(=O)(Oc1ccc(OC)cc1)c1ccc(C)cc1
Title of publication	4-Methoxyphenyl 4-toluenesulfonate: supramolecular aggregation through C—H···O and C—H···π interactions
Authors of publication	Nagarajan Vembu; Maruthai Nallu; Jered Garrison; Khadijah Hindi; Wiley J. Youngs
Journal of publication	Acta Crystallographica Section E
Year of publication	2003
Journal volume	59
Journal issue	6
Pages of publication	o830 - o832
a	14.778 ± 0.005 Å
b	5.6665 ± 0.0018 Å
c	16.133 ± 0.005 Å
α	90°
β	108.049 ± 0.005°
γ	90°
Cell volume	1284.5 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0649
Residual factor for significantly intense reflections	0.0583
Weighted residual factors for significantly intense reflections	0.1252
Weighted residual factors for all reflections included in the refinement	0.1282
Goodness-of-fit parameter for all reflections included in the refinement	1.235
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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