Information card for entry 7225905

Structure parameters

• Formula: C33 H28 N2 O4 S
• Calculated formula: C33 H28 N2 O4 S
• SMILES: S1(=O)(=O)N(c2c(c(=O)oc3c2cccc3)[C@H]2N(c3ccccc3)C[C@H](c3ccccc3)[C@@H]12)Cc1ccc(cc1)C.S1(=O)(=O)N(c2c(c(=O)oc3c2cccc3)[C@@H]2N(c3ccccc3)C[C@@H](c3ccccc3)[C@H]12)Cc1ccc(cc1)C
• Title of publication: Diastereolective synthesis of novel tetra-and pentacyclic annulated coumarino-δ-sultam pyrrolidine, pyrrolizidine, pyrrolothiazole and isoxazolidine derivatives via intramolecular 1,3-dipolar cycloadditions
• Authors of publication: Ghandi, Mehdi; Zarezadeh, Nahid; Abbasi, Alireza
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 13.148 ± 0.003 Å
• b: 16.285 ± 0.003 Å
• c: 17.991 ± 0.006 Å
• α: 90°
• β: 133.17 ± 0.018°
• γ: 90°
• Cell volume: 2809.5 ± 1.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0567
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.1037
• Weighted residual factors for all reflections included in the refinement: 0.1095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No