Information card for entry 7154738

Structure parameters

• Formula: C25 H22 N2 O5 S
• Calculated formula: C25 H22 N2 O5 S
• SMILES: S(=O)(=O)(N1c2c(C3=NO[C@H](c4ccccc4)[C@]3(C(=O)OC)C1)cccc2)c1ccc(cc1)C.S(=O)(=O)(N1c2c(C3=NO[C@@H](c4ccccc4)[C@@]3(C(=O)OC)C1)cccc2)c1ccc(cc1)C
• Title of publication: A novel protocol for the facile construction of tetrahydroquinoline fused tricyclic frameworks via an intramolecular 1,3-dipolar nitrile oxide cycloaddition reaction.
• Authors of publication: Bakthadoss, Manickam; Vinayagam, Varathan
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 39
• Pages of publication: 10007 - 10014
• a: 9.1205 ± 0.0007 Å
• b: 22.1481 ± 0.0018 Å
• c: 11.2162 ± 0.001 Å
• α: 90°
• β: 100.14 ± 0.008°
• γ: 90°
• Cell volume: 2230.3 ± 0.3 ų
• 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: 0.1176
• Residual factor for significantly intense reflections: 0.0641
• Weighted residual factors for significantly intense reflections: 0.1317
• Weighted residual factors for all reflections included in the refinement: 0.1605
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No