Crystallography Open Database

Information card for entry 2240805

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Structure parameters

Formula	C17 H27 N O2 S
Calculated formula	C17 H27 N O2 S
SMILES	S(=O)(=O)(c1c(cc(cc1C(C)C)C(C)C)C(C)C)N1CC1
Title of publication	Crystal structure of 1-[(2,4,6-triisopropylphenyl)sulfonyl]aziridine
Authors of publication	Knauer, Lena; Golz, Christopher; Strohmann, Carsten
Journal of publication	Acta Crystallographica Section E
Year of publication	2015
Journal volume	71
Journal issue	7
Pages of publication	o438 - o439
a	6.2679 ± 0.0008 Å
b	17.5289 ± 0.0018 Å
c	16.389 ± 0.0013 Å
α	90°
β	100.331 ± 0.01°
γ	90°
Cell volume	1771.5 ± 0.3 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	5
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	0.0798
Residual factor for significantly intense reflections	0.0533
Weighted residual factors for significantly intense reflections	0.1162
Weighted residual factors for all reflections included in the refinement	0.1412
Goodness-of-fit parameter for all reflections included in the refinement	1.069
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
181908 (current)	2016-04-06	hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/08	2240805.cif 2240805.hkl
138436	2015-06-06	cif/ hkl/ Adding structures of 2240805 via cif-deposit CGI script.	2240805.cif 2240805.hkl