Information card for entry 1543085

Structure parameters

• Chemical name: (3a<i>R</i>,6<i>R</i>)-3,3,6-Trimethyl-3,3a,4,5,6,7-hexahydro-2<i>H</i>-indazole-2-carbothioamide
• Formula: C11 H19 N3 S
• Calculated formula: C11 H19 N3 S
• SMILES: S=C(N1N=C2[C@H](CC[C@H](C2)C)C1(C)C)N
• Title of publication: (3a<i>R</i>,6<i>R</i>)-3,3,6-Trimethyl-3,3a,4,5,6,7-hexahydro-2<i>H</i>-indazole-2-carbothioamide
• Authors of publication: N'Ait Ousidi, Abdellah; Ait Itto, My Youssef; Auhmani, Aziz; Riahi, Abdelkhalek; Chevreux, Sylviane; Berraho, Moha
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 4
• Pages of publication: x160573
• a: 7.957 ± 0.005 Å
• b: 10.796 ± 0.005 Å
• c: 13.673 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1174.6 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0213
• Residual factor for significantly intense reflections: 0.0209
• Weighted residual factors for significantly intense reflections: 0.0537
• Weighted residual factors for all reflections included in the refinement: 0.0541
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes