Information card for entry 1505488

Structure parameters

• Formula: C16 H20 N O5.5
• Calculated formula: C16 H16.5 N O5.5
• SMILES: O[C@@H]1C=C2[C@H](N3Cc4cc5OCOc5cc4[C@H]2C3)C[C@@H]1O.O.O
• 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: 16.3003 ± 0.0004 Å
• b: 16.3003 ± 0.0004 Å
• c: 29.5212 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 6792.9 ± 0.3 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 4
• Space group number: 146
• Hermann-Mauguin space group symbol: R 3 :H
• Hall space group symbol: R 3
• Residual factor for all reflections: 0.0644
• Residual factor for significantly intense reflections: 0.0535
• Weighted residual factors for all reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.0457
• Weighted residual factors for all reflections included in the refinement: 0.0457
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No