Information card for entry 1545501

Structure parameters

• Chemical name: 1-[(1<i>R</i>,2<i>S</i>,4<i>R</i>,7<i>S</i>)-3,3-Dichloro-4,11,11-trimethyl­tricyclo[5.4.0.0^2,4^]undecan-7-yl]ethanone
• Formula: C16 H24 Cl2 O
• Calculated formula: C16 H24 Cl2 O
• SMILES: ClC1(Cl)[C@H]2[C@H]3[C@@](C(=O)C)(CC[C@@]12C)CCCC3(C)C
• Title of publication: 1-[(1<i>R</i>,2<i>S</i>,4<i>R</i>,7<i>S</i>)-3,3-Dichloro-4,11,11-trimethyltricyclo[5.4.0.0^2,4^]undecan-7-yl]ethanone
• Authors of publication: Benharref, Ahmed; El Ammari, Lahcen; Saadi, Mohamed; Ait Elhad, Mustapha; Oukhrib, Abdelouahd; Berraho, Moha
• Journal of publication: IUCrData
• Year of publication: 2017
• Journal volume: 2
• Journal issue: 2
• Pages of publication: x170198
• a: 13.373 ± 0.003 Å
• b: 13.996 ± 0.003 Å
• c: 17.219 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3222.9 ± 1.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0361
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for significantly intense reflections: 0.0808
• Weighted residual factors for all reflections included in the refinement: 0.0842
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes