Information card for entry 7206957

Structure parameters

• Formula: C9 H8 O2
• Calculated formula: C9 H8 O2
• SMILES: O=C1[C@H]2C=CC(=O)[C@@H](C=C1)C2.O=C1[C@@H]2C=CC(=O)[C@H](C=C1)C2
• 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: 6.8088 ± 0.0003 Å
• b: 7.4891 ± 0.0004 Å
• c: 14.8396 ± 0.0008 Å
• α: 90°
• β: 100.854 ± 0.005°
• γ: 90°
• Cell volume: 743.16 ± 0.07 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.086
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.1199
• Weighted residual factors for all reflections included in the refinement: 0.1337
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No