Information card for entry 2015178

Structure parameters

• Chemical name: (1S,3R,8R)-2,2-dichloro-3,7,7,10-tetramethyltricyclo[6.4.0.0^1.3^]dodecan- 11-one thiosemicarbazone
• Formula: C17 H25 Cl2 N3 S
• Calculated formula: C17 H25 Cl2 N3 S
• SMILES: NC(=S)N/N=C1\C[C@]23[C@H](C=C1C)C(C)(C)CCC[C@]2(C3(Cl)Cl)C
• Title of publication: Absolute configuration and conformational disorder of a tricyclic thiosemicarbazone derivative
• Authors of publication: Ourhriss, N; Giorgi, M.; Mazoir, N.; Benharref, A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 12
• Pages of publication: o699 - o701
• a: 8.6379 ± 0.0002 Å
• b: 13.3638 ± 0.0003 Å
• c: 16.3161 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1883.45 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.032
• Residual factor for significantly intense reflections: 0.0294
• Weighted residual factors for significantly intense reflections: 0.0704
• Weighted residual factors for all reflections included in the refinement: 0.0724
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes