Information card for entry 4118767

Structure parameters

• Formula: C30 H37 N3 O4
• Calculated formula: C30 H37 N3 O4
• SMILES: c12ccccc1N[C@H]1[C@]3(c4c(cccc4[C@@H](C=C(C)C)N(CC3)C(=O)OC(C)(C)C)N1C)[C@H]2C(=O)OC.c12ccccc1N[C@@H]1[C@@]3(c4c(cccc4[C@H](C=C(C)C)N(CC3)C(=O)OC(C)(C)C)N1C)[C@@H]2C(=O)OC
• Title of publication: Total Synthesis of (\±)-Communesin F via a Cycloaddition with Indol-2-one
• Authors of publication: Johannes Belmar; Raymond L. Funk
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 16941 - 16943
• a: 15.598 ± 0.006 Å
• b: 14.092 ± 0.005 Å
• c: 12.888 ± 0.004 Å
• α: 90°
• β: 99.079 ± 0.01°
• γ: 90°
• Cell volume: 2797.4 ± 1.7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 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: 0.1352
• Residual factor for significantly intense reflections: 0.0639
• Weighted residual factors for significantly intense reflections: 0.1335
• Weighted residual factors for all reflections included in the refinement: 0.1577
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No