Information card for entry 2206555

Structure parameters

• Chemical name: (±)-trans-1,2,3,4,4a,9a-Hexahydroanthrone
• Formula: C14 H16 O
• Calculated formula: C14 H16 O
• SMILES: O=C1c2ccccc2C[C@@H]2CCCC[C@@H]12.O=C1c2ccccc2C[C@H]2CCCC[C@H]12
• Title of publication: (±)-<i>trans</i>-1,2,3,4,4a,9a-Hexahydroanthrone
• Authors of publication: Lalancette, Roger A.; Thompson, Hugh W.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 8
• Pages of publication: o2685 - o2686
• a: 7.533 ± 0.005 Å
• b: 8.067 ± 0.007 Å
• c: 9.317 ± 0.005 Å
• α: 82.06 ± 0.06°
• β: 80.95 ± 0.03°
• γ: 81.31 ± 0.07°
• Cell volume: 548.9 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.122
• Residual factor for significantly intense reflections: 0.064
• Weighted residual factors for significantly intense reflections: 0.137
• Weighted residual factors for all reflections included in the refinement: 0.162
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes