Information card for entry 2311455

Structure parameters

• Chemical name: Diethyl 2-(3-oxo-1,3-dihydro-2-benzofuran-1-ylidene)propanedioate
• Formula: C15 H14 O6
• Calculated formula: C15 H14 O6
• SMILES: O1C(=O)c2ccccc2C1=C(C(=O)OCC)C(=O)OCC
• Title of publication: Crystal structure and identification of resonance forms of diethyl 2-(3-oxoiso-1,3-di-hydro-benzo-furan-1-yl-idene)malonate.
• Authors of publication: Tyumentsev, Mikhail S.; Foreman, Mark R StJ; Steenari, Britt-Marie; Slawin, Alexandra M. Z.
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2017
• Journal volume: 73
• Journal issue: Pt 10
• Pages of publication: 1576 - 1579
• a: 7.942 ± 0.002 Å
• b: 9.453 ± 0.003 Å
• c: 10.226 ± 0.002 Å
• α: 67.706 ± 0.015°
• β: 72.228 ± 0.016°
• γ: 86.41 ± 0.02°
• Cell volume: 675.2 ± 0.3 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 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: 0.0297
• Residual factor for significantly intense reflections: 0.0279
• Weighted residual factors for significantly intense reflections: 0.0762
• Weighted residual factors for all reflections included in the refinement: 0.0776
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No