Information card for entry 1545481

Structure parameters

• Chemical name: Ethyl (<i>E</i>)-2-(2,7-dimethyl-5-oxo-4<i>H</i>,5<i>H</i>-pyrano[4,3-<i>b</i>]pyran-4-ylidene)acetate
• Formula: C14 H14 O5
• Calculated formula: C14 H14 O5
• SMILES: CCOC(=O)/C=C1/c2c(OC(=C1)C)cc(C)oc2=O
• Title of publication: Ethyl (<i>E</i>)-2-(2,7-dimethyl-5-oxo-4<i>H</i>,5<i>H</i>-pyrano[4,3-<i>b</i>]pyran-4-ylidene)acetate
• Authors of publication: Bassou, Oulemda; Chicha, Hakima; Bouissane, Latifa; Rakib, El Mostapha; Saadi, Mohamed; El Ammari, Lahcen
• Journal of publication: IUCrData
• Year of publication: 2017
• Journal volume: 2
• Journal issue: 2
• Pages of publication: x170208
• a: 9.5679 ± 0.0012 Å
• b: 11.433 ± 0.0013 Å
• c: 12.7993 ± 0.0015 Å
• α: 90°
• β: 108.257 ± 0.004°
• γ: 90°
• Cell volume: 1329.6 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0762
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.1183
• Weighted residual factors for all reflections included in the refinement: 0.137
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes