Information card for entry 7155088

Structure parameters

• Formula: C25 H20 O3
• Calculated formula: C25 H20 O3
• SMILES: O1C=C(C(c2c1cccc2)CC(=O)c1ccccc1)C(=O)c1ccc(cc1)C
• Title of publication: Synthesis of 4H-chromenes by an unexpected, K3PO4-mediated intramolecular Rauhut-Currier type reaction.
• Authors of publication: Bhunia, Anup; Yetra, Santhivardhana Reddy; Gonnade, Rajesh G.; Biju, Akkattu T.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 24
• Pages of publication: 5612 - 5616
• a: 6.07 ± 0.001 Å
• b: 21.309 ± 0.003 Å
• c: 14.389 ± 0.002 Å
• α: 90°
• β: 93.273 ± 0.002°
• γ: 90°
• Cell volume: 1858.1 ± 0.5 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 3
• 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: 0.0423
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.0949
• Weighted residual factors for all reflections included in the refinement: 0.0987
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No