Information card for entry 2240158

Structure parameters

• Chemical name: 4-Methyl-7-propoxy-2<i>H</i>-chromen-2-one
• Formula: C13 H14 O3
• Calculated formula: C13 H14 O3
• SMILES: c1(=O)cc(c2ccc(cc2o1)OCCC)C
• Title of publication: Crystal structure of 4-methyl-7-propoxy-2<i>H</i>-chromen-2-one
• Authors of publication: Estrada-Soto, Samuel; Sánchez-Recillas, Amanda; Navarrete-Vázquez, Gabriel; Tlahuext, Hugo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 11
• Pages of publication: 451 - 453
• a: 7.2418 ± 0.0009 Å
• b: 11.5459 ± 0.0014 Å
• c: 14.5301 ± 0.0017 Å
• α: 69.014 ± 0.002°
• β: 76.086 ± 0.002°
• γ: 84.124 ± 0.002°
• Cell volume: 1100.9 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0534
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.1158
• Weighted residual factors for all reflections included in the refinement: 0.1222
• Goodness-of-fit parameter for all reflections included in the refinement: 1.124
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes