Information card for entry 4110634

Structure parameters

• Formula: C17 H17 Br O3
• Calculated formula: C17 H17 Br O3
• SMILES: Brc1ccc(C(=O)O[C@@H]2[C@]34C(=O)CC[C@H]3C[C@@H]4CC2)cc1.Brc1ccc(C(=O)O[C@H]2[C@@]34C(=O)CC[C@@H]3C[C@H]4CC2)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: 6.6324 ± 0.0005 Å
• b: 7.3864 ± 0.0009 Å
• c: 16.3004 ± 0.0014 Å
• α: 80.465 ± 0.002°
• β: 80.05 ± 0.002°
• γ: 74.974 ± 0.002°
• Cell volume: 753.49 ± 0.13 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0438
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.1051
• Weighted residual factors for all reflections included in the refinement: 0.1082
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No