Information card for entry 2006889

Structure parameters

• Chemical name: (3aα,6α)-(E)-5-Chloromethylene-8,8-dichloro-6-methoxy-1,2,3,4,5,6-hexahydro- 3a,6-methanO-3aH-indene
• Formula: C12 H13 Cl3 O
• Calculated formula: C12 H13 Cl3 O
• SMILES: C1CC[C@]23C\C(=C/Cl)[C@](OC)(C=C12)C3(Cl)Cl
• Title of publication: Novel Products from the Rearrangement of Some [<i>n</i>.3.1]Propellanes
• Authors of publication: Mackay, Maureen F.; Banwell, Martin G.; Pallich, Susanne; Phyland, James R.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 12
• Pages of publication: 2000 - 2002
• a: 9.818 ± 0.002 Å
• b: 11.191 ± 0.001 Å
• c: 11.79 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1295.4 ± 0.3 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 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: 0.039
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for all reflections: 1.107
• Weighted residual factors for significantly intense reflections: 1.107
• Goodness-of-fit parameter for all reflections: 1.109
• Goodness-of-fit parameter for significantly intense reflections: 1.109
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No