Information card for entry 1506510

Structure parameters

• Formula: C13 H18 O3
• Calculated formula: C13 H18 O3
• SMILES: c1(cc2c(c(c1OC)OC)CCC2(C)C)O
• Title of publication: Synthesis of the core structure of acutumine.
• Authors of publication: Reeder, Matthew D.; Srikanth, G. S. C.; Jones, Spencer B.; Castle, Steven L.
• Journal of publication: Organic letters
• Year of publication: 2005
• Journal volume: 7
• Journal issue: 6
• Pages of publication: 1089 - 1092
• a: 11.3466 ± 0.0005 Å
• b: 10.2778 ± 0.0005 Å
• c: 11.6638 ± 0.0007 Å
• α: 90°
• β: 118.642 ± 0.004°
• γ: 90°
• Cell volume: 1193.76 ± 0.12 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0532
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.1131
• Weighted residual factors for all reflections included in the refinement: 0.1204
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No