Information card for entry 2007082

Structure parameters

• Chemical name: (3aα,7aα)-Chloromethyl-8,8-dichloro-2,3-dihydro-5-methoxy-3a,7a-methano- 1H-indene
• Formula: C12 H13 Cl3 O
• Calculated formula: C12 H13 Cl3 O
• SMILES: C1CC[C@]23C=C(OC)C(=C[C@]12C3(Cl)Cl)CCl.C1CC[C@@]23C=C(OC)C(=C[C@@]12C3(Cl)Cl)CCl
• 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: 9.831 ± 0.003 Å
• b: 9.817 ± 0.002 Å
• c: 13.488 ± 0.004 Å
• α: 90°
• β: 107.11 ± 0.02°
• γ: 90°
• Cell volume: 1244.1 ± 0.6 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.062
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for all reflections: 0.145
• Weighted residual factors for significantly intense reflections: 0.119
• Goodness-of-fit parameter for all reflections: 1.152
• Goodness-of-fit parameter for significantly intense reflections: 1.059
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No