Information card for entry 4131945

Structure parameters

• Formula: C24 H26 N2 O7
• Calculated formula: C24 H26 N2 O7
• SMILES: N1(c2ccccc2[C@]2(CCN3C(=O)C=C[C@]43C[C@@H]([C@@]12CC4)C(=O)OC)C(=O)OC)C(=O)OC.N1(c2ccccc2[C@@]2(CCN3C(=O)C=C[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: 6.8694 ± 0.0003 Å
• b: 10.0331 ± 0.0004 Å
• c: 15.3665 ± 0.0007 Å
• α: 81.1902 ± 0.001°
• β: 88.6152 ± 0.001°
• γ: 89.8076 ± 0.001°
• Cell volume: 1046.28 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0485
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.1146
• Weighted residual factors for all reflections included in the refinement: 0.1202
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No