Information card for entry 7159363

Structure parameters

• Formula: C21 H18 N2 O4
• Calculated formula: C21 H18 N2 O4
• Title of publication: An epoxide-opening cyclization/double Smiles rearrangement cascade approach to <i>N</i>-aryl-1,4-benzoxazines and <i>N</i>-arylindolines.
• Authors of publication: Das, Jonali; Gogoi, Abhijit; Borah, Biraj Jyoti; Das, Sajal Kumar
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 23
• Pages of publication: 4755 - 4759
• a: 10.0642 ± 0.0007 Å
• b: 7.3128 ± 0.0005 Å
• c: 23.5961 ± 0.0016 Å
• α: 90°
• β: 97.735 ± 0.002°
• γ: 90°
• Cell volume: 1720.8 ± 0.2 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 4
• 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: 0.0412
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0833
• Weighted residual factors for all reflections included in the refinement: 0.0868
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No