Information card for entry 4027270

Structure parameters

• Formula: C12 H16 O3
• Calculated formula: C12 H16 O3
• SMILES: O1CCOC21CC[C@@]1(C(=O)C=C[C@H]1C2)C
• Title of publication: A Unified Approach to trans-Hydrindane Sesterterpenoids
• Authors of publication: Daniel T. Hog; Peter Mayer; Dirk Trauner
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 5838 - 5843
• a: 6.4233 ± 0.0005 Å
• b: 9.7999 ± 0.0007 Å
• c: 8.5116 ± 0.0007 Å
• α: 90°
• β: 100.147 ± 0.004°
• γ: 90°
• Cell volume: 527.41 ± 0.07 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0493
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0895
• Weighted residual factors for all reflections included in the refinement: 0.0953
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No