Information card for entry 4131950

Structure parameters

• Formula: C24 H30 N2 O6
• Calculated formula: C24 H30 N2 O6
• SMILES: N1(c2ccccc2[C@@]2(CCN3CCC[C@@]43C[C@@H]([C@]12CC4)C(=O)OC)C(=O)OC)C(=O)OC.N1(c2ccccc2[C@]2(CCN3CCC[C@]43C[C@H]([C@@]12CC4)C(=O)OC)C(=O)OC)C(=O)OC
• Title of publication: Unified Total Synthesis of Pyrroloazocine Indole Alkaloids Sheds Light on Their Biosynthetic Relationship.
• Authors of publication: Miloserdov, Fedor M.; Kirillova, Mariia S.; Muratore, Michael E.; Echavarren, Antonio M.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 16
• Pages of publication: 5393 - 5400
• a: 10.9813 ± 0.0003 Å
• b: 8.0063 ± 0.0002 Å
• c: 24.4059 ± 0.0007 Å
• α: 90°
• β: 98.934 ± 0.003°
• γ: 90°
• Cell volume: 2119.72 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.046
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.1007
• Weighted residual factors for all reflections included in the refinement: 0.1056
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No