Information card for entry 1519267

Structure parameters

• Formula: C14 H20 O2
• Calculated formula: C14 H20 O2
• SMILES: O1[C@H]([C@@H]2[C@](O)(C(=C)C1)CCCC2)[C@H]1C(=C)C1.O1[C@@H]([C@H]2[C@@](O)(C(=C)C1)CCCC2)[C@@H]1C(=C)C1
• Title of publication: 4-Methylene-1-(2-methylene-cyclopropyl)-octahydro-isochromen-4a-ol
• Authors of publication: Gelbrich, Thomas; Watson, Faye; Hursthouse, Michael B.; Kilburn, Jeremy D.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2000
• Pages of publication: 403
• a: 11.7383 ± 0.0003 Å
• b: 10.1001 ± 0.0002 Å
• c: 21.5543 ± 0.0007 Å
• α: 90°
• β: 92.982 ± 0.009°
• γ: 90°
• Cell volume: 2551.97 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• 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: 0.1375
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.0946
• Weighted residual factors for all reflections included in the refinement: 0.1063
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No