Information card for entry 7152098

Structure parameters

• Common name: pyrazolobenzoxazine
• Formula: C20 H17 N3 O5
• Calculated formula: C20 H17 N3 O5
• SMILES: c1(c2c(cc(cc2)N(=O)=O)C)c2COc3c(cccc3)n2nc1C(=O)OCC
• Title of publication: An efficient strategy for the general synthesis of 3-aryl substituted pyrazolo[5,1-c][1,4]benzoxazines and pyrazolo[1,5-a][1,4]benzodiazepin-6(4H)-ones.
• Authors of publication: Brahma, Kaushik; Sasmal, Anup Kumar; Chowdhury, Chinmay
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2011
• Journal volume: 9
• Journal issue: 24
• Pages of publication: 8422 - 8429
• a: 9.3525 ± 0.0004 Å
• b: 10.0265 ± 0.0005 Å
• c: 10.842 ± 0.0005 Å
• α: 113.426 ± 0.002°
• β: 96.914 ± 0.002°
• γ: 97.59 ± 0.002°
• Cell volume: 907.85 ± 0.08 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.054
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.1255
• Weighted residual factors for all reflections included in the refinement: 0.1369
• Goodness-of-fit parameter for all reflections included in the refinement: 0.674
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No