Information card for entry 4110633

Structure parameters

• Formula: C19 H19 Br O3
• Calculated formula: C19 H19 Br O3
• SMILES: O=C1CC[C@@H]2[C@@H]3[C@H]4CC[C@@H]3C[C@H]([C@@]124)OC(=O)c1ccc(Br)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: 7.403 ± 0.002 Å
• b: 14.05 ± 0.004 Å
• c: 8.221 ± 0.002 Å
• α: 90°
• β: 97.826 ± 0.004°
• γ: 90°
• Cell volume: 847.1 ± 0.4 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0255
• Residual factor for significantly intense reflections: 0.0243
• Weighted residual factors for significantly intense reflections: 0.0665
• Weighted residual factors for all reflections included in the refinement: 0.0672
• Goodness-of-fit parameter for all reflections included in the refinement: 0.72
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No