Information card for entry 1502591

Structure parameters

• Formula: C16 H17 Br O3
• Calculated formula: C16 H17 Br O3
• SMILES: Brc1ccc(cc1)[C@@]1(O)COC2=C1C(=O)CC(C2)(C)C
• Title of publication: Catalytic, asymmetric, interrupted Feist-Bénary reactions of α-tosyloxyacetophenones.
• Authors of publication: Calter, Michael A.; Korotkov, Alexander
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 23
• Pages of publication: 6328 - 6330
• a: 6.3501 ± 0.0004 Å
• b: 14.4176 ± 0.0008 Å
• c: 16.3945 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1500.97 ± 0.16 ų
• Cell temperature: 223.1 K
• Ambient diffraction temperature: 223 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for all reflections included in the refinement: 0.1081
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No