Information card for entry 7159392

Structure parameters

• Formula: C24 H25 N O5 S
• Calculated formula: C24 H25 N O5 S
• SMILES: s1c(C2c3c(OC(=C2)CC(=O)OCC)n(c2c3cccc2)C(=O)OC(C)(C)C)ccc1
• 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: 10.3479 ± 0.0003 Å
• b: 10.5057 ± 0.0003 Å
• c: 11.7663 ± 0.0003 Å
• α: 93.409 ± 0.002°
• β: 114.609 ± 0.003°
• γ: 95.175 ± 0.002°
• Cell volume: 1151.55 ± 0.06 ų
• Cell temperature: 299.07 K
• Ambient diffraction temperature: 299.07 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1099
• Residual factor for significantly intense reflections: 0.0656
• Weighted residual factors for significantly intense reflections: 0.1731
• Weighted residual factors for all reflections included in the refinement: 0.2083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No