Information card for entry 4515909

Structure parameters

• Formula: C21 H15 Br N2 O2
• Calculated formula: C21 H15 Br N2 O2
• SMILES: Brc1ccc(/N=C/2Oc3c(cccc3)C(=O)N2Cc2ccccc2)cc1
• Title of publication: Formation of 2-Imino Benzo[<i>e</i>]-1,3-oxazin-4-ones from Reactions of Salicylic Acids and Anilines with HATU: Mechanistic and Synthetic Studies.
• Authors of publication: Leas, Derek A.; Wu, Jianbo; Ezell, Edward L.; Garrison, Jered C.; Vennerstrom, Jonathan L.; Dong, Yuxiang
• Journal of publication: ACS omega
• Year of publication: 2018
• Journal volume: 3
• Journal issue: 1
• Pages of publication: 781 - 787
• a: 10.92936 ± 0.00008 Å
• b: 12.8033 ± 0.00009 Å
• c: 13.37608 ± 0.00011 Å
• α: 90°
• β: 112.081 ± 0.0009°
• γ: 90°
• Cell volume: 1734.45 ± 0.03 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• 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: 0.0324
• Residual factor for significantly intense reflections: 0.0307
• Weighted residual factors for significantly intense reflections: 0.0806
• Weighted residual factors for all reflections included in the refinement: 0.0822
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No