Information card for entry 7226558

Structure parameters

• Chemical name: Methyl 1-(4-(4-chlorobenzoyl)-3-(p-tolyl)isoxazol-5-yl)-9-ethyl-9H-pyrido[3,4-b]indole-3-carboxylate
• Formula: C32 H24 Cl N3 O4
• Calculated formula: C32 H24 Cl N3 O4
• SMILES: Clc1ccc(C(=O)c2c(onc2c2ccc(C)cc2)c2nc(C(=O)OC)cc3c2n(c2ccccc32)CC)cc1
• Title of publication: Metal-free 1,3-dipolar cycloaddition approach towards the regioselective synthesis of β-carboline and isoxazole based molecular hybrids
• Authors of publication: Singh, Dharmender; Devi, Nisha; Kumar, Vipin; Malakar, Chandi C.; Mehra, Saloni; Rawal, Ravindra K.; Kaith, B. S.; Singh, Virender
• Journal of publication: RSC Adv.
• Year of publication: 2016
• Journal volume: 6
• Journal issue: 91
• Pages of publication: 88066
• a: 9.914 ± 0.002 Å
• b: 12.182 ± 0.003 Å
• c: 12.358 ± 0.003 Å
• α: 99.856 ± 0.006°
• β: 99.466 ± 0.006°
• γ: 107.794 ± 0.006°
• Cell volume: 1362.2 ± 0.6 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1684
• Residual factor for significantly intense reflections: 0.0715
• Weighted residual factors for significantly intense reflections: 0.1846
• Weighted residual factors for all reflections included in the refinement: 0.2343
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No