Information card for entry 4034632

Structure parameters

• Formula: C16 H17 Br N2 O4
• Calculated formula: C16 H17 Br N2 O4
• SMILES: BrCc1oc(c2cc(OC)c(OC)cc2)c(N2C(=O)CCC2)n1
• Title of publication: Exocyclic N-Acyliminium Ion (NAI) Cyclization: Access to Fully Substituted Oxazoles and Furocoumarins.
• Authors of publication: Babu, Venkata Nagarjuna; Murugan, Arumugavel; Katta, Narenderreddy; Devatha, Suman; Sharada, Duddu S.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 11
• Pages of publication: 6631 - 6641
• a: 9.1144 ± 0.001 Å
• b: 9.4623 ± 0.001 Å
• c: 10.9816 ± 0.0012 Å
• α: 79.346 ± 0.009°
• β: 72.139 ± 0.01°
• γ: 65.185 ± 0.011°
• Cell volume: 816.48 ± 0.17 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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: 0.0626
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.1389
• Weighted residual factors for all reflections included in the refinement: 0.1473
• Goodness-of-fit parameter for all reflections included in the refinement: 1.179
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No