Information card for entry 7201113

Structure parameters

• Formula: C13 H20 O4
• Calculated formula: C13 H20 O4
• SMILES: O1C2(OCC1)CC[C@H]1C3(OCCO3)CC[C@@H]2C1.O1C2(OCC1)CC[C@@H]1C3(OCCO3)CC[C@H]2C1
• 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: 11.4565 ± 0.0006 Å
• b: 7.9243 ± 0.0004 Å
• c: 13.7482 ± 0.0008 Å
• α: 90°
• β: 106.287 ± 0.006°
• γ: 90°
• Cell volume: 1198.04 ± 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0745
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.1137
• Weighted residual factors for all reflections included in the refinement: 0.1206
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No