Information card for entry 7225904

Structure parameters

• Formula: C33 H28 N2 O5 S
• Calculated formula: C33 H28 N2 O5 S
• SMILES: S1(=O)(=O)N(c2c3ccccc3oc(=O)c2[C@@H]2N(O[C@H]([C@H]12)c1ccccc1)Cc1ccccc1)Cc1ccc(C)cc1.S1(=O)(=O)N(c2c3ccccc3oc(=O)c2[C@H]2N(O[C@@H]([C@@H]12)c1ccccc1)Cc1ccccc1)Cc1ccc(C)cc1
• 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: 14.898 ± 0.003 Å
• b: 11.159 ± 0.002 Å
• c: 17.179 ± 0.003 Å
• α: 90°
• β: 108.33 ± 0.03°
• γ: 90°
• Cell volume: 2711 ± 1 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1635
• Residual factor for significantly intense reflections: 0.0972
• Weighted residual factors for significantly intense reflections: 0.1983
• Weighted residual factors for all reflections included in the refinement: 0.2365
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No