Information card for entry 1507452

Structure parameters

• Common name: Bromo Himbacine derivative
• Chemical name: (3S,3aR,8aR,9aR)-1,3,3a,5,6,7,8,8a,9,9a-decahydro-4-bromo-3- methylnaphto{2,3-c}furan-1(3H)-one
• Formula: C13 H17 Br O2
• Calculated formula: C13 H17 Br O2
• SMILES: BrC1=C2CCCC[C@@H]2C[C@@H]2[C@@H]1[C@@H](OC2=O)C
• Title of publication: A Novel Short Convergent Entry into Himbacine Derivatives
• Authors of publication: Van Cauwenberge, Gunther; Gao, Ling-Jie; Van Haver, Dirk; Milanesio, Marco; Viterbo, Davide; De Clercq, Pierre J.
• Journal of publication: Organic Letters
• Year of publication: 2002
• Journal volume: 4
• Journal issue: 9
• Pages of publication: 1579
• a: 8.958 ± 0.002 Å
• b: 6.548 ± 0.003 Å
• c: 11.546 ± 0.002 Å
• α: 90°
• β: 107.92 ± 0.02°
• γ: 90°
• Cell volume: 644.4 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1402
• Residual factor for significantly intense reflections: 0.1069
• Weighted residual factors for significantly intense reflections: 0.2418
• Weighted residual factors for all reflections included in the refinement: 0.2724
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No