Information card for entry 4032049

Structure parameters

• Formula: C21 H18 O2
• Calculated formula: C21 H18 O2
• SMILES: O=C1c2c(cccc2)C(=O)[C@@]23[C@@]1([C@@H]1C=C[C@H]2C21CC2)CC=CC3
• Title of publication: Bridgehead vicinal diallylation of norbornene derivatives and extension to propellane derivatives via ring-closing metathesis.
• Authors of publication: Kotha, Sambasivarao; Gunta, Rama
• Journal of publication: Beilstein journal of organic chemistry
• Year of publication: 2016
• Journal volume: 12
• Pages of publication: 1877 - 1883
• a: 7.524 ± 0.003 Å
• b: 8.498 ± 0.003 Å
• c: 12.116 ± 0.005 Å
• α: 88.457 ± 0.013°
• β: 79.09 ± 0.001°
• γ: 79.868 ± 0.012°
• Cell volume: 748.8 ± 0.5 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.068
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.0905
• Weighted residual factors for all reflections included in the refinement: 0.1026
• Goodness-of-fit parameter for all reflections included in the refinement: 0.84
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No