Information card for entry 2200901

Structure parameters

• Chemical name: 2,6-Dimethyl-3-nitro-8H-furo[2,3-g][1]-benzopyran-8-one
• Formula: C13 H9 N O5
• Calculated formula: C13 H9 N O5
• SMILES: o1c(cc(=O)c2c1cc1c(c2)oc(c1N(=O)=O)C)C
• Title of publication: 2,6-Dimethyl-3-nitro-8<i>H</i>-furo[2,3-<i>g</i>][1]benzopyran-8-one
• Authors of publication: Wolska, Irena; Kossakowski, Jerzy
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 1
• Pages of publication: o40 - o41
• a: 8.111 ± 0.002 Å
• b: 5.732 ± 0.001 Å
• c: 24.235 ± 0.005 Å
• α: 90°
• β: 93.51 ± 0.03°
• γ: 90°
• Cell volume: 1124.6 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0793
• Residual factor for significantly intense reflections: 0.0692
• Weighted residual factors for significantly intense reflections: 0.1613
• Weighted residual factors for all reflections included in the refinement: 0.1679
• Goodness-of-fit parameter for all reflections included in the refinement: 1.129
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes