Information card for entry 4110636

Structure parameters

• Formula: C12 H18 O2
• Calculated formula: C12 H18 O2
• SMILES: O=C1CCC[C@@H]2C[C@H]3CCC[C@@H](O)[C@@]123.O=C1CCC[C@H]2C[C@@H]3CCC[C@H](O)[C@]123
• Title of publication: Solvent-Controlled Intramolecular [2 + 2] Photocycloadditions of α-Substituted Enones
• Authors of publication: Stephanie M. Ng; Scott J. Bader; Marc L. Snapper
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 7315 - 7319
• a: 9.606 ± 0.003 Å
• b: 8.357 ± 0.002 Å
• c: 12.604 ± 0.004 Å
• α: 90°
• β: 97.84 ± 0.005°
• γ: 90°
• Cell volume: 1002.4 ± 0.5 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.0562
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.1193
• Weighted residual factors for all reflections included in the refinement: 0.1245
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No