Information card for entry 7159393

Structure parameters

• Formula: C27 H29 N O6
• Calculated formula: C27 H29 N O6
• SMILES: O1c2n(c3c(c2C(c2cc(OC)ccc2)C/C1=C/C(=O)OCC)cccc3)C(=O)OC(C)(C)C
• 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: 11.7617 ± 0.0004 Å
• b: 21.8252 ± 0.0008 Å
• c: 9.9033 ± 0.0003 Å
• α: 90°
• β: 107.445 ± 0.004°
• γ: 90°
• Cell volume: 2425.26 ± 0.15 ų
• Cell temperature: 300.7 K
• Ambient diffraction temperature: 300.7 K
• Number of distinct elements: 4
• 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: 0.1003
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.1344
• Weighted residual factors for all reflections included in the refinement: 0.1573
• 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