Information card for entry 1563507

Structure parameters

• Chemical name: 3-(4-Methylphenyl)-4<i>H</i>-chromen-4-one
• Formula: C16 H12 O2
• Calculated formula: C16 H12 O2
• SMILES: C1(=O)C(=COc2ccccc12)c1ccc(cc1)C
• Title of publication: 3-(4-Methylphenyl)-4<i>H</i>-chromen-4-one
• Authors of publication: Yoo, Miri; Koh, Dongsoo
• Journal of publication: IUCrData
• Year of publication: 2021
• Journal volume: 6
• Journal issue: 6
• Pages of publication: x210590
• a: 6.4514 ± 0.0003 Å
• b: 7.0785 ± 0.0004 Å
• c: 13.3144 ± 0.0007 Å
• α: 78.906 ± 0.002°
• β: 85.276 ± 0.002°
• γ: 79.628 ± 0.002°
• Cell volume: 586.19 ± 0.05 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 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: 0.0525
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.1176
• Weighted residual factors for all reflections included in the refinement: 0.1241
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes