Information card for entry 7153855

Structure parameters

• Formula: C22 H23 N3 O5
• Calculated formula: C22 H23 N3 O5
• SMILES: O1c2c(cccc2)C(=O)N(CC1=C)C(c1ccc(N(=O)=O)cc1)C(=O)NC(C)(C)C
• Title of publication: Base mediated 7-exo-dig intramolecular cyclization of Ugi-propargyl precursors: a highly efficient and regioselective synthetic approach toward diverse 1,4-benzoxazepine-5(2H)-ones.
• Authors of publication: Pandey, Shashi; Kumar, S. Vinod; Kant, Ruchir; Chauhan, Prem M. S.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 29
• Pages of publication: 5346 - 5350
• a: 8.573 ± 0.006 Å
• b: 11.482 ± 0.007 Å
• c: 12.279 ± 0.009 Å
• α: 98.521 ± 0.011°
• β: 109.56 ± 0.011°
• γ: 92.004 ± 0.007°
• Cell volume: 1121.7 ± 1.3 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: 0.0894
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.139
• Weighted residual factors for all reflections included in the refinement: 0.1648
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No