Information card for entry 7218632

Structure parameters

• Formula: C19 H14 N2 O2
• Calculated formula: C19 H14 N2 O2
• SMILES: O1c2c3c(cccc3)ccc2N(C(=O)c2c1nccc2)CC=C
• 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: 7.983 ± 0.002 Å
• b: 8.944 ± 0.003 Å
• c: 10.904 ± 0.003 Å
• α: 101.512 ± 0.005°
• β: 95.264 ± 0.006°
• γ: 101.942 ± 0.005°
• Cell volume: 739.2 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0737
• Residual factor for significantly intense reflections: 0.0698
• Weighted residual factors for significantly intense reflections: 0.2062
• Weighted residual factors for all reflections included in the refinement: 0.2157
• Goodness-of-fit parameter for all reflections included in the refinement: 0.924
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No