Information card for entry 7213039

Structure parameters

• Formula: C14 H16 O2
• Calculated formula: C14 H16 O2
• SMILES: [C@@H]12C=C([C@@H]3[C@H]4C[C@@]54C(=O)OC[C@@H]([C@@H]5[C@H]13)C2)C.[C@H]12C=C([C@H]3[C@@H]4C[C@]54C(=O)OC[C@H]([C@H]5[C@@H]13)C2)C
• Title of publication: Chemistry of cage-shaped hydrocarbons. Ring transformations on a tricyclo[5.2.1.0 4,10]decane system
• Authors of publication: Chow, Tahsin J.; Hon, Yung-Son; Jen, Chung-Chi; Chern, Jyh-Haur; Lin, Kuan-Jiuh
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 1
• Year of publication: 1999
• Journal issue: 13
• Pages of publication: 1847
• a: 6.79 ± 0.001 Å
• b: 7.614 ± 0.002 Å
• c: 12.02 ± 0.002 Å
• α: 93.73 ± 0.03°
• β: 99.86 ± 0.03°
• γ: 115.41 ± 0.03°
• Cell volume: 546.3 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0593
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for all reflections: 0.1396
• Weighted residual factors for significantly intense reflections: 0.1216
• Goodness-of-fit parameter for all reflections: 0.777
• Goodness-of-fit parameter for significantly intense reflections: 0.815
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No