Information card for entry 7206958

Structure parameters

• Formula: C9 H12 O2
• Calculated formula: C9 H12 O2
• SMILES: O[C@H]1C=C[C@H]2[C@@H](O)C=C[C@@H]1C2.O[C@@H]1C=C[C@@H]2[C@H](O)C=C[C@H]1C2
• Title of publication: Synthetic and crystallographic studies of bicyclo[3.3.1]nonane derivatives: from strong to weak hydrogen bonds and the stereochemistry of network formation
• Authors of publication: Wallentin, Carl-Johan; Orentas, Edvinas; Johnson, Magnus T.; Báthori, Nikoletta B.; Butkus, Eugenijus; Wendt, Ola F.; Wärnmark, Kenneth; Öhrström, Lars
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 1
• Pages of publication: 178
• a: 9.2834 ± 0.0007 Å
• b: 8.5265 ± 0.0005 Å
• c: 9.8621 ± 0.0007 Å
• α: 90°
• β: 93.062 ± 0.006°
• γ: 90°
• Cell volume: 779.52 ± 0.09 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: 0.1235
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.0528
• Weighted residual factors for all reflections included in the refinement: 0.0633
• Goodness-of-fit parameter for all reflections included in the refinement: 0.89
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No