Information card for entry 2221525

Structure parameters

• Chemical name: 1-(2-Ethoxy-2-methyl-2<i>H</i>-chromen-3-yl)ethanone
• Formula: C14 H16 O3
• Calculated formula: C14 H16 O3
• SMILES: O1C(OCC)(C(=Cc2ccccc12)C(=O)C)C
• Title of publication: 1-(2-Ethoxy-2-methyl-2<i>H</i>-chromen-3-yl)ethanone
• Authors of publication: Zonouzi, Afsaneh; Biniaz, Mojtaba; Rahmani, Hossein; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 4
• Pages of publication: o752
• a: 20.0084 ± 0.0005 Å
• b: 7.2637 ± 0.0002 Å
• c: 19.1056 ± 0.0005 Å
• α: 90°
• β: 123.294 ± 0.001°
• γ: 90°
• Cell volume: 2320.96 ± 0.11 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.06
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.129
• Weighted residual factors for all reflections included in the refinement: 0.14
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes