Information card for entry 2238016

Structure parameters

• Chemical name: (1<i>S</i>,3<i>S</i>,8<i>R</i>,9<i>S</i>,11<i>R</i>)-10,10-Dichloro-3,7,7,11-tetramethyltetracyclo[6.5.0.0^1,3^.0^9,11^]tridecane
• Formula: C17 H26 Cl2
• Calculated formula: C17 H26 Cl2
• SMILES: CC1(C)CCC[C@@]2([C@]3([C@@H]1[C@@H]1C([C@]1(C)CC3)(Cl)Cl)C2)C
• Title of publication: (1<i>S</i>,3<i>S</i>,8<i>R</i>,9<i>S</i>,11<i>R</i>)-10,10-Dichloro-3,7,7,11-tetramethyltetracyclo[6.5.0.0^1,3^.0^9,11^]tridecane
• Authors of publication: Benharref, Ahmed; Ourhriss, Najia; El Ammari, Lahcen; Saadi, Mohamed; Berraho, Moha
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 6
• Pages of publication: o933 - o934
• a: 6.493 ± 0.0002 Å
• b: 29 ± 0.0008 Å
• c: 9.2854 ± 0.0004 Å
• α: 90°
• β: 110.454 ± 0.001°
• γ: 90°
• Cell volume: 1638.18 ± 0.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0532
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.1215
• Weighted residual factors for all reflections included in the refinement: 0.1233
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes