Information card for entry 4023707

Structure parameters

• Common name: (-)-brunsvigine diacetate
• Chemical name: (1S,13S,15R,16S)-15-(Methylcarbonyloxy)5,7-dioxa-12-azapentacyclo [10.6.1.02,10.04,8.013,18]nonadeca-2(10),3,8,17-tetraen-16-ylacetate
• Formula: C20 H21 N O6
• Calculated formula: C20 H21 N O6
• SMILES: O1COc2c1cc1CN3[C@H]4C[C@@H](OC(=O)C)[C@@H](OC(=O)C)C=C4[C@H](c1c2)C3
• Title of publication: An Expedient Route to Montanine-Type Amaryllidaceae Alkaloids: Total Syntheses of (-)-Brunsvigine and (-)-Manthine
• Authors of publication: An-Wei Hong; Tsung-Hui Cheng; Vellingiri Raghukumar; Chin-Kang Sha
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 7580 - 7585
• a: 11.8014 ± 0.0003 Å
• b: 5.5198 ± 0.0001 Å
• c: 14.1673 ± 0.0004 Å
• α: 90°
• β: 97.758 ± 0.001°
• γ: 90°
• Cell volume: 914.43 ± 0.04 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction 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: 0.0548
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.1342
• Weighted residual factors for all reflections included in the refinement: 0.1419
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No