Information card for entry 7132855

Structure parameters

• Chemical name: Dienoate
• Formula: C21 H18 O4
• Calculated formula: C21 H18 O4
• SMILES: O1C(=O)/C(=C/C(=C\C(=O)OCC)c2ccccc2)c2c(C1)cccc2
• Title of publication: Carbene-mediated stereoselective olefination of vinyl sulfoxonium ylides with diazo compounds and acetals.
• Authors of publication: Gopalakrishnan, Dinesh Kumar; Bhardwaj, Srashti; Kumar, Sandeep; Karmakar, Tarak; Vaitla, Janakiram
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2024
• Journal volume: 60
• Journal issue: 28
• Pages of publication: 3846 - 3849
• a: 8.487 ± 0.001 Å
• b: 10.1115 ± 0.0012 Å
• c: 10.5324 ± 0.0011 Å
• α: 91.975 ± 0.004°
• β: 93.296 ± 0.004°
• γ: 108.179 ± 0.004°
• Cell volume: 856.01 ± 0.17 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 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: 0.0742
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.1452
• Weighted residual factors for all reflections included in the refinement: 0.1675
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No