Information card for entry 4131956

Structure parameters

• Formula: C23 H27 Cl3 N2 O6
• Calculated formula: C23 H27 Cl3 N2 O6
• SMILES: N1(c2ccccc2[C@]2(O)CCN3C(=O)CC[C@]43CC[C@@]12[C@H](C4)C(=O)OC)C(=O)OC.C(Cl)(Cl)Cl.N1(c2ccccc2[C@@]2(O)CCN3C(=O)CC[C@@]43CC[C@]12[C@@H](C4)C(=O)OC)C(=O)OC.C(Cl)(Cl)Cl
• 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: 11.221 ± 0.0008 Å
• b: 7.2383 ± 0.0005 Å
• c: 29.137 ± 0.003 Å
• α: 90°
• β: 96.855 ± 0.007°
• γ: 90°
• Cell volume: 2349.6 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0984
• Residual factor for significantly intense reflections: 0.0623
• Weighted residual factors for significantly intense reflections: 0.1451
• Weighted residual factors for all reflections included in the refinement: 0.1645
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No