Information card for entry 2241555

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 ų
• 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 Fobs: Yes