Information card for entry 4118827

Structure parameters

• Formula: C25 H39 N3 O3
• Calculated formula: C25 H39 N3 O3
• SMILES: O1C2(OCC1)C/C(=N\O)[C@@H]1N3[C@@H](C=CCCCC3)C[C@@]31[C@H]2CCN(C3)CCCCC=C
• Title of publication: Total Synthesis of Manzamine A and Related Alkaloids
• Authors of publication: Pavol Jakubec; Alison Hawkins; Wolfgang Felzmann; Darren J. Dixon
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 17482 - 17485
• a: 11.4943 ± 0.0002 Å
• b: 12.2951 ± 0.0002 Å
• c: 16.956 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2396.28 ± 0.07 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0786
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for all reflections: 0.1408
• Weighted residual factors for significantly intense reflections: 0.1088
• Weighted residual factors for all reflections included in the refinement: 0.1408
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9183
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No