Information card for entry 8102250

Structure parameters

• Chemical name: 1-(2-hydroxy-8-methoxy-2-methyl-2H-chromene-3-yl)ethanone
• Formula: C13 H14 O4
• Calculated formula: C13 H14 O4
• SMILES: O1C(O)(C(=Cc2cccc(OC)c12)C(=O)C)C
• Title of publication: Crystal structure of 1-(2-hydroxy-8-methoxy-2-methyl-2H-chromene-3-yl)ethanone, C13H14O4
• Authors of publication: Afsaneh Zonouzi; Hossein Rahmani; Amita Jahangiri
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2008
• Journal volume: 223
• Journal issue: 2
• Pages of publication: 155
• a: 10.6263 ± 0.0008 Å
• b: 14.8849 ± 0.0011 Å
• c: 7.5385 ± 0.0006 Å
• α: 90°
• β: 103.132 ± 0.002°
• γ: 90°
• Cell volume: 1161.19 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• 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: 0.0501
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.1024
• Weighted residual factors for all reflections included in the refinement: 0.1083
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No