Information card for entry 7108897

Structure parameters

• Formula: C24 H26 N2 O5 S
• Calculated formula: C24 H26 N2 O5 S
• SMILES: S(=O)(=O)(N1C[C@@]2([C@@H]3N(C(=O)C[C@@H](C3)CC(=O)OC)CC2)c2c1cccc2)c1ccccc1
• Title of publication: Enantioselective formal synthesis of ent-rhynchophylline and ent-isorhynchophylline
• Authors of publication: Mercedes Amat; Carlos Ramos; Maria Perez; Elies Molins; Pedro Florindo; Maria M. M. Santos; Joan Bosch
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2013
• Journal volume: 49
• Journal issue: 19
• Pages of publication: 1954 - 1956
• a: 7.49 ± 0.003 Å
• b: 16.436 ± 0.018 Å
• c: 17.817 ± 0.011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2193 ± 3 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.2321
• Residual factor for significantly intense reflections: 0.0737
• Weighted residual factors for significantly intense reflections: 0.1141
• Weighted residual factors for all reflections included in the refinement: 0.1463
• Goodness-of-fit parameter for all reflections included in the refinement: 0.859
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No