Information card for entry 7201112

Structure parameters

• Formula: C9 H16 O2
• Calculated formula: C9 H16 O2
• SMILES: O[C@@H]1CC[C@@H]2[C@H](O)CC[C@H]1C2
• Title of publication: Network analysis of bicyclo[3.3.1]nonanes: the diol, the dione and the acetal
• Authors of publication: Wallentin, Carl-Johan; Orentas, Edvinas; Johnson, Magnus T.; Butkus, Eugenijus; Wendt, Ola F.; Öhrström, Lars; Wärnmark, Kenneth
• Journal of publication: CrystEngComm
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 9
• Pages of publication: 1837
• a: 9.9192 ± 0.0004 Å
• b: 9.9192 ± 0.0004 Å
• c: 17.2456 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1696.8 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 92
• Hermann-Mauguin space group symbol: P 41 21 2
• Hall space group symbol: P 4abw 2nw
• Residual factor for all reflections: 0.0423
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.1105
• Weighted residual factors for all reflections included in the refinement: 0.1156
• Goodness-of-fit parameter for all reflections included in the refinement: 1.153
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No