Information card for entry 4033273

Structure parameters

• Formula: C29 H30 N2 O5
• Calculated formula: C29 H30 N2 O5
• SMILES: O=C(NC(C)(C)C)C(N1c2ccccc2OC(=C\c2ccccc2)/C1=O)c1cc(OC)ccc1OC
• Title of publication: Catalyst-Controlled Structural Divergence: Selective Intramolecular 7-endo-dig and 6-exo-dig Post-Ugi Cyclization for the Synthesis of Benzoxazepinones and Benzoxazinones.
• Authors of publication: Singh, Karandeep; Malviya, Bhanwar Kumar; Roy, Tapta Kanchan; Mithu, Venus Singh; Bhardwaj, Vimal K.; Verma, Ved Prakash; Chimni, Swapandeep Singh; Sharma, Siddharth
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• a: 22.0109 ± 0.0008 Å
• b: 9.054 ± 0.0003 Å
• c: 26.4648 ± 0.001 Å
• α: 90°
• β: 97.775 ± 0.002°
• γ: 90°
• Cell volume: 5225.6 ± 0.3 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 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: 0.2507
• Residual factor for significantly intense reflections: 0.0899
• Weighted residual factors for significantly intense reflections: 0.1968
• Weighted residual factors for all reflections included in the refinement: 0.2581
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No