Information card for entry 4118828

Structure parameters

• Formula: C19 H26 N2 O7
• Calculated formula: C19 H26 N2 O7
• SMILES: O=C1N2CCCCC=C[C@H]2C[C@@]1([C@@H](CN(=O)=O)C1(OCCO1)C=C)C(=O)OC
• 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: 10.3715 ± 0.0002 Å
• b: 8.9189 ± 0.0002 Å
• c: 11.0807 ± 0.0003 Å
• α: 90°
• β: 114.652 ± 0.001°
• γ: 90°
• Cell volume: 931.57 ± 0.04 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.061
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for all reflections: 0.0881
• Weighted residual factors for significantly intense reflections: 0.0803
• Weighted residual factors for all reflections included in the refinement: 0.0881
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9389
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No