Information card for entry 2237396

Structure parameters

• Chemical name: (<i>Z</i>)-3-(1-Hydroxy-3-oxobut-1-enyl)-6-nitro-2<i>H</i>-chromen-2-one
• Formula: C13 H9 N O6
• Calculated formula: C13 H9 N O6
• SMILES: c1(=O)oc2c(cc(cc2)N(=O)=O)cc1C(=C\C(=O)C)\O
• Title of publication: (<i>Z</i>)-3-(1-Hydroxy-3-oxobut-1-enyl)-6-nitro-2<i>H</i>-chromen-2-one
• Authors of publication: Topno, Nishith Saurav; Tangeti, Venkataswamy; Rao, H. Surya Prakash; Krishna, R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 2
• Pages of publication: o284
• a: 7.4591 ± 0.0013 Å
• b: 8.2178 ± 0.0019 Å
• c: 10.0087 ± 0.0018 Å
• α: 85.202 ± 0.017°
• β: 77.346 ± 0.015°
• γ: 89.278 ± 0.017°
• Cell volume: 596.5 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.075
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.1414
• Weighted residual factors for all reflections included in the refinement: 0.1696
• Goodness-of-fit parameter for all reflections included in the refinement: 0.934
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes