Crystallography Open Database

Information card for entry 2206742

2206741 << 2206742 >> 2206743

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Coordinates	2206742.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	1-(4-Methylphenylsulfonyl)-1H-1,2,3-benzotriazole
Formula	C13 H11 N3 O2 S
Calculated formula	C13 H11 N3 O2 S
SMILES	S(=O)(=O)(n1nnc2ccccc12)c1ccc(cc1)C
Title of publication	1-(4-Methylphenylsulfonyl)-1<i>H</i>-1,2,3-benzotriazole: sheets built from C—H···N, C—H···O and C—H···π(arene) hydrogen bonds
Authors of publication	Rodríguez, Ricaurte; Nogueras, Manuel; Cobo, Justo; Low, John N.; Glidewell, Christopher
Journal of publication	Acta Crystallographica Section E
Year of publication	2005
Journal volume	61
Journal issue	9
Pages of publication	o2795 - o2797
a	7.4211 ± 0.0003 Å
b	9.2176 ± 0.0003 Å
c	9.7823 ± 0.0003 Å
α	98.614 ± 0.003°
β	104.249 ± 0.002°
γ	102.684 ± 0.003°
Cell volume	617.87 ± 0.04 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.047
Residual factor for significantly intense reflections	0.0371
Weighted residual factors for significantly intense reflections	0.0912
Weighted residual factors for all reflections included in the refinement	0.0976
Goodness-of-fit parameter for all reflections included in the refinement	1.052
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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