Information card for entry 2018559

Structure parameters

• Chemical name: (<i>E</i>)-2-(2-hydroxy-4-oxopent-2-en-3-yl)-6,8-dinitro-2,4-dihydro- 1<i>H</i>-benzo[<i>b</i>][1,2,4]triazolo[4,3-<i>d</i>][1,4]oxazin-1-one
• Formula: C14 H11 N5 O8
• Calculated formula: C14 H11 N5 O8
• SMILES: c1(c2c(cc(c1)N(=O)=O)N1C(CO2)=NN(C1=O)C(=C(C)\O)\C(=O)C)N(=O)=O
• Title of publication: Structures of benzoxazine-fused triazoles as potential diuretic agents
• Authors of publication: Ravikumar, Krishnan; Sridhar, Balasubramanian; Nanubolu, Jagadeesh Babu; Hariharakrishnan, Venkatasubramanian; Singh, Awadesh Narain
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 8
• Pages of publication: o302 - o307
• a: 7.2636 ± 0.0008 Å
• b: 17.673 ± 0.002 Å
• c: 12.0447 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1546.2 ± 0.3 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.038
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0966
• Weighted residual factors for all reflections included in the refinement: 0.0977
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes