Information card for entry 7218631

Structure parameters

• Formula: C19 H13 Cl N2 O2
• Calculated formula: C19 H13 Cl N2 O2
• SMILES: Clc1cc2c(cc1)N(C(=O)c1c(O2)nccc1)Cc1ccccc1
• Title of publication: Ligand-free copper-catalyzed efficient one-pot access of benzo[b]pyrido[3,2-f][1,4]oxazepinones through O-heteroarylation-Smiles rearrangement-cyclization cascade
• Authors of publication: Ganguly, Nemai C.; Mondal, Pallab; Roy, Sushmita; Mitra, Partha
• Journal of publication: RSC Adv.
• Year of publication: 2014
• Journal volume: 4
• Journal issue: 98
• Pages of publication: 55640
• a: 8.808 ± 0.004 Å
• b: 19.723 ± 0.008 Å
• c: 9.339 ± 0.004 Å
• α: 90°
• β: 102.983 ± 0.01°
• γ: 90°
• Cell volume: 1580.9 ± 1.2 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1278
• Residual factor for significantly intense reflections: 0.1094
• Weighted residual factors for significantly intense reflections: 0.2726
• Weighted residual factors for all reflections included in the refinement: 0.3073
• Goodness-of-fit parameter for all reflections included in the refinement: 1.245
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No