Information card for entry 2018558

Structure parameters

• Chemical name: 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: C9 H5 N5 O6
• Calculated formula: C9 H5 N5 O6
• SMILES: c1(c2c(cc(c1)N(=O)=O)n1c(CO2)n[nH]c1=O)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: 6.6313 ± 0.0004 Å
• b: 18.5174 ± 0.0011 Å
• c: 8.3354 ± 0.0005 Å
• α: 90°
• β: 91.352 ± 0.001°
• γ: 90°
• Cell volume: 1023.26 ± 0.11 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0501
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.1286
• Weighted residual factors for all reflections included in the refinement: 0.1302
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes