Information card for entry 1569784

Structure parameters

• Common name: alloxazine
• Chemical name: 1<i>H</i>-Benzo[<i>g</i>]pteridine-2,4-dione
• Formula: C10 H6 N4 O2
• Calculated formula: C10 H6 N4 O2
• SMILES: O=C1NC(=O)Nc2nc3c(nc12)cccc3
• Title of publication: 1<i>H</i>-Benzo[<i>g</i>]pteridine-2,4-dione.
• Authors of publication: Uppu, Rao M.; Fronczek, Frank R.
• Journal of publication: IUCrData
• Year of publication: 2023
• Journal volume: 8
• Journal issue: Pt 1
• Pages of publication: x221223
• a: 5.8027 ± 0.0002 Å
• b: 7.5404 ± 0.0003 Å
• c: 10.1345 ± 0.0004 Å
• α: 70.483 ± 0.002°
• β: 84.15 ± 0.002°
• γ: 84.208 ± 0.003°
• Cell volume: 414.72 ± 0.03 ų
• Cell temperature: 90 ± 0.5 K
• Ambient diffraction temperature: 90 ± 0.5 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: 0.0698
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.1319
• Weighted residual factors for all reflections included in the refinement: 0.1438
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No