Information card for entry 1548286

Structure parameters

• Formula: C22 H25 N O4
• Calculated formula: C22 H25 N O4
• SMILES: O=C(N/C(=C(/C=O)c1ccc(OC)cc1)c1ccc(OC)cc1)CC(C)C
• Title of publication: Total Synthesis of the Marine Alkaloid Discoipyrrole C via the MoOPH-Mediated Oxidation of a 2,3,5-Trisubstituted Pyrrole.
• Authors of publication: Yan, Qiao; Ma, Xiang; Banwell, Martin G.; Ward, Jas S.
• Journal of publication: Journal of natural products
• Year of publication: 2017
• Journal volume: 80
• Journal issue: 12
• Pages of publication: 3305 - 3313
• a: 9.2101 ± 0.0003 Å
• b: 20.2873 ± 0.0007 Å
• c: 21.287 ± 0.0011 Å
• α: 90°
• β: 96.731 ± 0.004°
• γ: 90°
• Cell volume: 3950 ± 0.3 ų
• Cell temperature: 150.01 ± 0.1 K
• Ambient diffraction temperature: 150.01 ± 0.1 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: 0.0904
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.101
• Weighted residual factors for all reflections included in the refinement: 0.1194
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No