Information card for entry 1548284

Structure parameters

• Formula: C23 H27 N O4
• Calculated formula: C23 H27 N O4
• SMILES: O=C1C(NC(=C1c1ccc(OC)cc1)c1ccc(OC)cc1)(OC)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: 21.8292 ± 0.0003 Å
• b: 15.8674 ± 0.0002 Å
• c: 12.3179 ± 0.0002 Å
• α: 90°
• β: 91.099 ± 0.001°
• γ: 90°
• Cell volume: 4265.8 ± 0.11 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0395
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0953
• Weighted residual factors for all reflections included in the refinement: 0.0987
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No