Information card for entry 2006578

Structure parameters

• Formula: C20 H25 Br O4
• Calculated formula: C20 H25 Br O4
• SMILES: BrC1=C2[C@@H]([C@]3([C@]4(C[C@@H]1O[C@H]4C=C(C3=O)C(C)C)C)C(=O)OC)CCC2
• Title of publication: Intermediates in the Synthesis of <i>Daphniphyllum</i> Alkaloids. I. A Tetracyclic Oxygen Analogue
• Authors of publication: Zukerman-Schpector, J.; Castellano, E.E.; Ceschi, Marco Antonio; Brocksom, Timothy John; Wikaira, Jan L.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 10
• Pages of publication: 1482 - 1483
• a: 7.921 ± 0.0009 Å
• b: 10.668 ± 0.001 Å
• c: 10.728 ± 0.001 Å
• α: 90°
• β: 94.4 ± 0.01°
• γ: 90°
• Cell volume: 903.86 ± 0.16 ų
• Cell 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: 0.092
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for all reflections: 0.117
• Weighted residual factors for all reflections included in the refinement: 0.098
• Goodness-of-fit parameter for all reflections: 1.077
• Goodness-of-fit parameter for all reflections included in the refinement: 1.159
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No