Information card for entry 7240580

Structure parameters

• Formula: C29 H27 N5 O5
• Calculated formula: C29 H27 N5 O5
• SMILES: N1(C(=O)C2([C@H](Nc3c([C@H]2c2cccc(c2)OC)c2c([nH]nc2)cc3)c2cc(OC)ccc2)C(=O)N(C1=O)C)C
• Title of publication: A novel substrate directed multicomponent reaction for the syntheses of tetrahydro-spiro[pyrazolo[4,3-f]quinoline]-8,5′-pyrimidines and tetrahydro-pyrazolo[4,3-f]pyrimido[4,5-b]quinolines via selective multiple C‒C bond formation under metal-free conditions
• Authors of publication: Patel, Divyang M.; Patel, Hetal J.; Padrón, José M.; Patel, Hitendra M.
• Journal of publication: RSC Advances
• Year of publication: 2020
• Journal volume: 10
• Journal issue: 33
• Pages of publication: 19600 - 19609
• a: 12.2814 ± 0.0014 Å
• b: 12.4871 ± 0.0016 Å
• c: 16.249 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2491.9 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• 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: 0.0661
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.1406
• Weighted residual factors for all reflections included in the refinement: 0.152
• 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