Information card for entry 1505489

Structure parameters

• Formula: C18 H24 Br I O6
• Calculated formula: C18 H24 Br I O6
• SMILES: I[C@@H]1[C@H](OCOC)[C@H](OCOC)C=C(Br)[C@H]1OCc1ccc(OC)cc1
• Title of publication: Chemoenzymatic approaches to the montanine alkaloids: a total synthesis of (+)-brunsvigine.
• Authors of publication: Banwell, Martin G.; Kokas, Okanya J.; Willis, Anthony C.
• Journal of publication: Organic letters
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 18
• Pages of publication: 3503 - 3506
• a: 9.3047 ± 0.0001 Å
• b: 33.0047 ± 0.0003 Å
• c: 13.9912 ± 0.0001 Å
• α: 90°
• β: 91.6476 ± 0.0005°
• γ: 90°
• Cell volume: 4294.9 ± 0.07 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 5
• 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: 0.0263
• Weighted residual factors for all reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0288
• Weighted residual factors for all reflections included in the refinement: 0.0288
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1209
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No