Information card for entry 4109191

Structure parameters

• Common name: 06276
• Formula: C24 H31 N3 O4
• Calculated formula: C24 H31 N3 O4
• SMILES: O=C1Nc2c([C@]31C[C@]14NC(=O)[C@]5(N(C1)CCCC5)C[C@@H]4C3(C)C)ccc(OC)c2OC.O=C1Nc2c([C@@]31C[C@@]14NC(=O)[C@@]5(N(C1)CCCC5)C[C@H]4C3(C)C)ccc(OC)c2OC
• Title of publication: Concise Total Synthesis of (\±)-Marcfortine B
• Authors of publication: Barry M. Trost; Nicolai Cramer; Heiko Bernsmann
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 3086 - 3087
• a: 10.3506 ± 0.0012 Å
• b: 16.2481 ± 0.0018 Å
• c: 12.9422 ± 0.0015 Å
• α: 90°
• β: 107.794 ± 0.002°
• γ: 90°
• Cell volume: 2072.5 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0777
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.1081
• Weighted residual factors for all reflections included in the refinement: 0.1282
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No