Information card for entry 2007083

Structure parameters

• Chemical name: (3aα,8aα)-6,9,9-Trichloro-2,3,5,8-tetrahydro-1H,4H-3a,8a-methanoazulen-5-one
• Formula: C11 H11 Cl3 O
• Calculated formula: C11 H11 Cl3 O
• SMILES: C1CC[C@]23CC(=O)C(=CC[C@]12C3(Cl)Cl)Cl.C1CC[C@@]23CC(=O)C(=CC[C@@]12C3(Cl)Cl)Cl
• Title of publication: A <i>gem</i>-Dichloro[4.3.1]propellane and a <i>gem</i>-Dichloro[5.3.1]propellenone
• Authors of publication: Mackay, Maureen F.; Banwell, Martin G.; Pallich, Susanne; Phyland, James R.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 3
• Pages of publication: 378 - 380
• a: 6.383 ± 0.002 Å
• b: 23.443 ± 0.004 Å
• c: 8.031 ± 0.002 Å
• α: 90°
• β: 107.92 ± 0.02°
• γ: 90°
• Cell volume: 1143.4 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.059
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for all reflections: 0.211
• Weighted residual factors for significantly intense reflections: 0.188
• Goodness-of-fit parameter for all reflections: 0.91
• Goodness-of-fit parameter for significantly intense reflections: 1.052
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No