Information card for entry 4110632

Structure parameters

• Formula: C18 H18 Br O3
• Calculated formula: C18 H18 Br O3
• SMILES: Brc1ccc(cc1)C(=O)O[C@@H]1[C@@]23C(=O)CCC[C@H]3C[C@@H]2CC1.Brc1ccc(cc1)C(=O)O[C@H]1[C@@]23[C@@H](C[C@H]3CCCC2=O)CC1
• 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: 22.515 ± 0.006 Å
• b: 11.347 ± 0.003 Å
• c: 12.84 ± 0.003 Å
• α: 90°
• β: 106.377 ± 0.005°
• γ: 90°
• Cell volume: 3147.2 ± 1.4 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 4
• 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: 0.0927
• Residual factor for significantly intense reflections: 0.0683
• Weighted residual factors for significantly intense reflections: 0.1623
• Weighted residual factors for all reflections included in the refinement: 0.1725
• Goodness-of-fit parameter for all reflections included in the refinement: 1.139
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No