Information card for entry 4131952

Structure parameters

• Formula: C24 H28 N2 O6
• Calculated formula: C24 H28 N2 O6
• SMILES: N1(c2ccccc2[C@]2(CCN3CC=C[C@@]43CC[C@]12[C@@H](C4)C(=O)OC)C(=O)OC)C(=O)OC.N1(c2ccccc2[C@@]2(CCN3CC=C[C@]43CC[C@@]12[C@H](C4)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: 7.9625 ± 0.0013 Å
• b: 10.842 ± 0.002 Å
• c: 12.972 ± 0.003 Å
• α: 74.54 ± 0.006°
• β: 74.559 ± 0.006°
• γ: 87.974 ± 0.006°
• Cell volume: 1039.6 ± 0.4 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: 0.0628
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.1003
• Weighted residual factors for all reflections included in the refinement: 0.1113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No