Information card for entry 4023394

Structure parameters

• Chemical name: 1-(ethoxycarbonyl)-7-bromo-5,6,7,8-tetrahydro-5,6-dimethyl-8-oxonapthelene -2-carboxylic acid
• Formula: C16 H17 Br O5
• Calculated formula: C16 H17 Br O5
• SMILES: BrC1CC(c2ccc(c(c2C1=O)C(=O)OCC)C(=O)O)(C)C
• Title of publication: Total Synthesis of (±)-Hyphodermins A and D
• Authors of publication: Wendy A. Loughlin; Ian D. Jenkins; Luke C. Henderson; Marc R. Campitelli; Peter C. Healy
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 3435 - 3440
• a: 15.915 ± 0.006 Å
• b: 19.022 ± 0.01 Å
• c: 10.736 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3250 ± 3 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.132
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.131
• Weighted residual factors for all reflections included in the refinement: 0.1621
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No