Information card for entry 7159394

Structure parameters

• Formula: C21 H18 O4
• Calculated formula: C21 H18 O4
• SMILES: O1c2c(oc3c2cccc3)C(c2ccccc2)C=C1CC(=O)OCC
• Title of publication: (3 + 3) Annulation of acetoxy allenoates with enolisable carbonyl substrates leading to fused pyrans.
• Authors of publication: Debnath, Shubham; Chauhan, Sachin; Kumara Swamy, K. C.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 24
• Pages of publication: 5021 - 5032
• a: 8.239 ± 0.0002 Å
• b: 8.5305 ± 0.0002 Å
• c: 12.8575 ± 0.0003 Å
• α: 72.914 ± 0.002°
• β: 83.275 ± 0.002°
• γ: 75.314 ± 0.002°
• Cell volume: 834.67 ± 0.04 ų
• Cell temperature: 297.1 K
• Ambient diffraction temperature: 297.1 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: 0.0538
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.1079
• Weighted residual factors for all reflections included in the refinement: 0.117
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No