Crystallography Open Database

Information card for entry 2241279

Preview

Structure parameters

Chemical name	<i>N</i>'-[(<i>E</i>)-(1<i>S</i>,3<i>R</i>)-(3-Isopropyl-1-methyl-2-oxocyclopentyl)methylidene]-4-methylbenzenesulfonohydrazide
Formula	C17 H24 N2 O3 S
Calculated formula	C17 H24 N2 O3 S
SMILES	S(=O)(=O)(N/N=C/[C@]1(C(=O)[C@@H](C(C)C)CC1)C)c1ccc(C)cc1
Title of publication	Crystal structure of <i>N</i>'-[(<i>E</i>)-(1<i>S</i>,3<i>R</i>)-(3-isopropyl-1-methyl-2-oxocyclopentyl)methylidene]-4-methylbenzenesulfonohydrazide
Authors of publication	Tymann, David; Dragon, Dina Christina; Golz, Christopher; Preut, Hans; Strohmann, Carsten; Hiersemann, Martin
Journal of publication	Acta Crystallographica Section E
Year of publication	2015
Journal volume	71
Journal issue	12
Pages of publication	o904 - o905
a	9.4918 ± 0.0007 Å
b	13.2348 ± 0.0012 Å
c	14.6691 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	1842.8 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0567
Residual factor for significantly intense reflections	0.0424
Weighted residual factors for significantly intense reflections	0.087
Weighted residual factors for all reflections included in the refinement	0.0927
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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
181913 (current)	2016-04-06	hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/12.	2241279.cif 2241279.hkl
170164	2015-11-07	cif/ hkl/ Adding structures of 2241279 via cif-deposit CGI script.	2241279.cif 2241279.hkl