Information card for entry 4514227

Structure parameters

• Chemical name: N-(tert-butyl)-2-(7-methoxy-1-oxo-9-phenyl-1,3-dihydro-2H-pyrrolo[3,4-b]quinolin-2-yl)-2-(4-methoxyphenyl)acetamide
• Formula: C31 H31 N3 O4
• Calculated formula: C31 H31 N3 O4
• SMILES: c12ccc(cc1c(c1c(CN(C1=O)C(c1ccc(cc1)OC)C(=O)NC(C)(C)C)n2)c1ccccc1)OC
• Title of publication: An Efficient One-Pot Synthesis of Densely Functionalized Fused-Quinolines via Sequential Ugi4CC and Acid-Mediated Povarov-Type Reaction.
• Authors of publication: Ghoshal, Anirban; Yugandhar, Doddapaneni; Nanubolu, Jagadeesh Babu; Srivastava, Ajay Kumar
• Journal of publication: ACS combinatorial science
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 9
• Pages of publication: 600 - 608
• a: 10.579 ± 0.002 Å
• b: 11.195 ± 0.002 Å
• c: 11.534 ± 0.002 Å
• α: 86.716 ± 0.003°
• β: 76.764 ± 0.003°
• γ: 88.392 ± 0.003°
• Cell volume: 1327.4 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0515
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.1087
• Weighted residual factors for all reflections included in the refinement: 0.1162
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No