Information card for entry 4028529

Structure parameters

• Formula: C21 H25 Br O2
• Calculated formula: C21 H25 Br O2
• SMILES: Brc1cccc(c1)C(=O)O[C@@H]1CC2=CCC[C@@H]([C@]2(CC1)C)CC=C
• Title of publication: Construction of the Tricyclic A-B-C Core of the Veratrum Alkaloids
• Authors of publication: Douglass F. Taber; James F. Berry
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 8437 - 8441
• a: 7.996 ± 0.002 Å
• b: 8.27 ± 0.002 Å
• c: 28.609 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1891.8 ± 0.8 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 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 all reflections: 0.0265
• Residual factor for significantly intense reflections: 0.0241
• Weighted residual factors for significantly intense reflections: 0.067
• Weighted residual factors for all reflections included in the refinement: 0.0684
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No