Crystallography Open Database

Information card for entry 2202469

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Structure parameters

Common name	Methyl p-tosyloxybenzoate
Chemical name	Methyl 4-tosyloxybenzoate
Formula	C15 H14 O5 S
Calculated formula	C15 H14 O5 S
SMILES	S(=O)(=O)(Oc1ccc(cc1)C(=O)OC)c1ccc(C)cc1
Title of publication	Methyl 4-tosyloxybenzoate: supramolecular aggregation through C—H···O, C—H···π and π–π interactions
Authors of publication	Nagarajan Vembu; Maruthai Nallu; Elinor C. Spencer; Judith A. K. Howard
Journal of publication	Acta Crystallographica Section E
Year of publication	2003
Journal volume	59
Journal issue	7
Pages of publication	o1009 - o1011
a	8.2921 ± 0.001 Å
b	12.2799 ± 0.0016 Å
c	14.2746 ± 0.0018 Å
α	90°
β	101.229 ± 0.003°
γ	90°
Cell volume	1425.7 ± 0.3 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 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	0.0552
Residual factor for significantly intense reflections	0.0416
Weighted residual factors for significantly intense reflections	0.1081
Weighted residual factors for all reflections included in the refinement	0.1159
Goodness-of-fit parameter for all reflections included in the refinement	1.036
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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