Information card for entry 4028385

Structure parameters

• Formula: C27 H31 I N2 O5
• Calculated formula: C27 H31 I N2 O5
• SMILES: [C@H]1(N([C@H](Cc2c3c(I)c(OC)ccc3n(C)c12)C(=O)OCC)Cc1ccccc1)CCC(=O)OC
• Title of publication: Stereospecific Approach to the Synthesis of Ring-A Oxygenated Sarpagine Indole Alkaloids. Total Synthesis of the Dimeric Indole Alkaloid P-(+)-Dispegatrine and Six Other Monomeric Indole Alkaloids
• Authors of publication: Chitra R. Edwankar; Rahul V. Edwankar; Ojas A. Namjoshi; Xuebin Liao; James M. Cook
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 6471 - 6487
• a: 8.2247 ± 0.0004 Å
• b: 12.0571 ± 0.0006 Å
• c: 26.649 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2642.7 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0315
• Residual factor for significantly intense reflections: 0.0301
• Weighted residual factors for significantly intense reflections: 0.075
• Weighted residual factors for all reflections included in the refinement: 0.0756
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No