Information card for entry 7160014

Structure parameters

• Formula: C37 H39 Cl6 I N2 O6
• Calculated formula: C37 H39.003 Cl6.009 I N2 O6
• Title of publication: Chloroformate-mediated ring cleavage of indole alkaloids leads to re-engineered antiplasmodial agents.
• Authors of publication: Schultz, Daniel C.; Chávez-Riveros, Alejandra; Goertzen, 2nd, Michael G; Brummel, Beau R.; Paes, Raphaella A.; Santos, Natalia M.; Tenneti, Srinivasarao; Abboud, Khalil A.; Rocca, James R.; Seabra, Gustavo; Li, Chenglong; Chakrabarti, Debopam; Huigens, 3rd, Robert W
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2024
• Journal volume: 22
• Journal issue: 42
• Pages of publication: 8423 - 8436
• a: 12.0982 ± 0.0007 Å
• b: 9.77 ± 0.0006 Å
• c: 16.981 ± 0.001 Å
• α: 90°
• β: 98.2052 ± 0.0011°
• γ: 90°
• Cell volume: 1986.6 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0346
• Residual factor for significantly intense reflections: 0.0272
• Weighted residual factors for significantly intense reflections: 0.0513
• Weighted residual factors for all reflections included in the refinement: 0.0532
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No