Information card for entry 4035169

Structure parameters

• Common name: BMW-831
• Formula: C16 H24 O3
• Calculated formula: C16 H24 O3
• SMILES: O=C[C@]1([C@H]([C@@H]([C@@H]2CC=C[C@]12C)C(=O)OC)C(C)C)C
• Title of publication: Azomethine Ylide Cycloaddition Approach toward Dendrobine: Synthesis of 5-Deoxymubironine C.
• Authors of publication: Williams, Benjamin M.; Trauner, Dirk
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 6
• Pages of publication: 3061 - 3068
• a: 8.237 ± 0.0002 Å
• b: 10.4144 ± 0.0003 Å
• c: 8.7895 ± 0.0003 Å
• α: 90°
• β: 102.906 ± 0.001°
• γ: 90°
• Cell volume: 734.95 ± 0.04 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.046
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.0999
• Weighted residual factors for all reflections included in the refinement: 0.1032
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No