Information card for entry 7224835

Structure parameters

• Formula: C27 H27 Cl N2 O4
• Calculated formula: C27 H27 Cl N2 O4
• SMILES: c1cc(C)ccc1NC1=C(C(=O)N(C1=O)C)C(c1ccc(cc1)Cl)C1=C(CC(CC1=O)(C)C)O
• Title of publication: Convenient synthesis of functionalized pyrrolo[3,4-b]pyridines and pyrrolo[3,4-b]quinolines via three-component reactions
• Authors of publication: Jiang, Yan-Hong; Xiao, Man; Yan, Chao Guo
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 9.21 ± 0.001 Å
• b: 10.2429 ± 0.0011 Å
• c: 15.4674 ± 0.0018 Å
• α: 103.787 ± 0.003°
• β: 97.732 ± 0.003°
• γ: 100.546 ± 0.003°
• Cell volume: 1368.7 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0815
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.1551
• Weighted residual factors for all reflections included in the refinement: 0.1664
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No