Crystallography Open Database

Information card for entry 2241555

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Structure parameters

Chemical name	2-[(3a<i>S</i>,6<i>R</i>)-3,3,6-Trimethyl-3,3a,4,5,6,7-hexahydro-2<i>H</i>-indazol-2-yl]thiazol-4(5<i>H</i>)-one
Formula	C13 H19 N3 O S
Calculated formula	C13 H19 N3 O S
SMILES	S1C(=NC(=O)C1)N1N=C2[C@H](C1(C)C)CC[C@H](C2)C
Title of publication	Crystal structure of 2-[(3a<i>S</i>,6<i>R</i>)-3,3,6-trimethyl-3,3a,4,5,6,7-hexahydro-2<i>H</i>-indazol-2-yl]thiazol-4(5<i>H</i>)-one
Authors of publication	Ousidi, Abdellah N'ait; Itto, My Youssef Ait; Auhmani, Aziz; Riahi, Abdelkhalek; Daran, Jean-Claude; Abdelwahed, Auhmani
Journal of publication	Acta Crystallographica Section E
Year of publication	2016
Journal volume	72
Journal issue	3
Pages of publication	334 - 336
a	8.5519 ± 0.0002 Å
b	18.9335 ± 0.0004 Å
c	8.9165 ± 0.0003 Å
α	90°
β	110.203 ± 0.003°
γ	90°
Cell volume	1354.91 ± 0.07 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0378
Residual factor for significantly intense reflections	0.0329
Weighted residual factors for significantly intense reflections	0.0743
Weighted residual factors for all reflections included in the refinement	0.0774
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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
181916 (current)	2016-04-06	hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/15.	2241555.cif 2241555.hkl
176675	2016-02-18	cif/ hkl/ Adding structures of 2241555 via cif-deposit CGI script.	2241555.cif 2241555.hkl