Information card for entry 2236598

Structure parameters

• Chemical name: 6-Methyl-4-oxo-4<i>H</i>-chromene-3-carbaldehyde
• Formula: C11 H8 O3
• Calculated formula: C11 H8 O3
• SMILES: O=c1c(coc2ccc(cc12)C)C=O
• Title of publication: 6-Methyl-4-oxo-4<i>H</i>-chromene-3-carbaldehyde
• Authors of publication: Yousuf, Sammer; Mukhtar, Asma; Ambreen, Nida; Saad, Syed Muhammad; Khan, Khalid M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 10
• Pages of publication: o2920
• a: 6.6945 ± 0.0007 Å
• b: 7.1079 ± 0.0007 Å
• c: 10.3032 ± 0.0011 Å
• α: 71.593 ± 0.002°
• β: 84.962 ± 0.002°
• γ: 69.843 ± 0.002°
• Cell volume: 436.57 ± 0.08 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0607
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.1376
• Weighted residual factors for all reflections included in the refinement: 0.1523
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes