Information card for entry 4131951

Structure parameters

• Formula: C21 H20 N2 O5
• Calculated formula: C21 H20 N2 O5
• SMILES: N1(c2ccccc2[C@@]23OC(=O)[C@H]4[C@@]12CC[C@@]1(N(CC3)C(=O)C=C1)C4)C(=O)OC.N1(c2ccccc2[C@]23OC(=O)[C@@H]4[C@]12CC[C@]1(N(CC3)C(=O)C=C1)C4)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: 7.2219 ± 0.0015 Å
• b: 9.354 ± 0.002 Å
• c: 13.497 ± 0.003 Å
• α: 84.894 ± 0.004°
• β: 85.225 ± 0.004°
• γ: 68.613 ± 0.004°
• Cell volume: 844.3 ± 0.3 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: 0.0751
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for significantly intense reflections: 0.155
• Weighted residual factors for all reflections included in the refinement: 0.1679
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No