Information card for entry 1548282

Structure parameters

• Formula: C20 H21 N O4
• Calculated formula: C20 H21 N O4
• SMILES: O=C1C(=C(NC1(O)CC(C)C)c1ccc(O)cc1)c1ccc(O)cc1
• 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: 9.8726 ± 0.0001 Å
• b: 12.6801 ± 0.0001 Å
• c: 18.1414 ± 0.0002 Å
• α: 90°
• β: 92.315 ± 0.001°
• γ: 90°
• Cell volume: 2269.19 ± 0.04 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0367
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0896
• Weighted residual factors for all reflections included in the refinement: 0.0917
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No