Information card for entry 2215070

Structure parameters

• Chemical name: (1S,3R,6S)-3-Chloro-trans-himachalene
• Formula: C15 H25 Cl
• Calculated formula: C15 H25 Cl
• SMILES: C=C1CCCC([C@@H]2[C@@H]1CC[C@@](C2)(C)Cl)(C)C
• Title of publication: (1<i>S</i>,3<i>R</i>,6<i>S</i>)-3-Chloro-<i>trans</i>-himachalene
• Authors of publication: Benharref, Ahmed; Mazoir, Noureddine; Moha, Berraho; Essediya, Lassaba; Daran, Jean-Claude
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 9
• Pages of publication: o3681 - o3681
• a: 6.047 ± 0.0002 Å
• b: 15.7158 ± 0.0007 Å
• c: 29.6845 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2821.02 ± 0.19 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 3
• 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: 0.0905
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.0964
• Weighted residual factors for all reflections included in the refinement: 0.1322
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes