Information card for entry 1506124

Structure parameters

• Formula: C27.5 H28 Cl4 I N3 O4
• Calculated formula: C27.5 H28 Cl4 I N3 O4
• SMILES: ClC(Cl)(Cl)C(=O)N1C2(C=CC(=O)n3c2c(CC1)c1c3c(OC)ccc1)c1c(OC)cc([N+](C)(C)C)cc1.[I-].ClCCl
• Title of publication: Studies of new indole alkaloid coupling methods for the synthesis of haplophytine.
• Authors of publication: Rege, Pankaj D.; Tian, Yuan; Corey, E. J.
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 14
• Pages of publication: 3117 - 3120
• a: 20.041 ± 0.008 Å
• b: 9.284 ± 0.004 Å
• c: 21.351 ± 0.008 Å
• α: 90°
• β: 104.917 ± 0.007°
• γ: 90°
• Cell volume: 3839 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.1665
• Residual factor for significantly intense reflections: 0.0746
• Weighted residual factors for significantly intense reflections: 0.2419
• Weighted residual factors for all reflections included in the refinement: 0.2622
• Goodness-of-fit parameter for all reflections included in the refinement: 0.944
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No