Information card for entry 7063180

Structure parameters

• Formula: C36 H29 F N4 O3
• Calculated formula: C36 H29 F N4 O2
• SMILES: c1ccc(cc1)n1cc([C@H]2[C@@H]([C@]3(c4c(cccc4)NC3=O)N3[C@@H]2CCC3)C(=O)c2ccc(cc2)F)c(c2ccccc2)n1.c1ccc(cc1)n1cc([C@@H]2[C@H]([C@@]3(c4c(cccc4)NC3=O)N3[C@H]2CCC3)C(=O)c2ccc(cc2)F)c(c2ccccc2)n1
• Title of publication: Ultrasound-assisted ionic liquid-mediated green method for synthesis of 1,3-diphenylpyrazole-based spirooxindolopyrrolizidines, their anti-tubercular activity, molecular docking study and ADME predictions
• Authors of publication: Baddepuri, Sravanthi; Gamidi, Rama Krishna; Kumari, Jyothi; Sriram, Dharmarajan; Basavoju, Srinivas
• Journal of publication: New Journal of Chemistry
• Year of publication: 2024
• Journal volume: 48
• Journal issue: 22
• Pages of publication: 9970 - 9980
• a: 11.1333 ± 0.001 Å
• b: 11.4934 ± 0.001 Å
• c: 22.104 ± 0.002 Å
• α: 90°
• β: 91.27 ± 0.004°
• γ: 90°
• Cell volume: 2827.7 ± 0.4 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: 0.0472
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.0989
• Weighted residual factors for all reflections included in the refinement: 0.1027
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No