Information card for entry 4110635

Structure parameters

• Formula: C19 H19 Br O3
• Calculated formula: C19 H19 Br O3
• SMILES: Brc1ccc(C(=O)O[C@@H]2[C@@]34[C@H]([C@@H]5CC[C@@H]([C@H]45)C2)CCC3=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: 7.6996 ± 0.0013 Å
• b: 14.279 ± 0.003 Å
• c: 15.933 ± 0.003 Å
• α: 88 ± 0.003°
• β: 77.06 ± 0.002°
• γ: 76.47 ± 0.003°
• Cell volume: 1659.6 ± 0.5 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.05
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.0873
• Weighted residual factors for all reflections included in the refinement: 0.0912
• Goodness-of-fit parameter for all reflections included in the refinement: 0.964
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No