Information card for entry 4035095

Structure parameters

• Formula: C22 H16 O3
• Calculated formula: C22 H16 O3
• SMILES: o1c2cccc(OC)c2c(c(c1=O)c1ccccc1)c1ccccc1
• Title of publication: One-Pot Domino Friedel-Crafts Acylation/Annulation between Alkynes and 2-Methoxybenzoyl Chlorides: Synthesis of 2,3-Disubstituted Chromen-4-one Derivatives.
• Authors of publication: Bam, Radha; Chalifoux, Wesley A.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 17
• Pages of publication: 9929 - 9938
• a: 9.4113 ± 0.0003 Å
• b: 10.0279 ± 0.0003 Å
• c: 10.3607 ± 0.0003 Å
• α: 72.949 ± 0.001°
• β: 65.491 ± 0.001°
• γ: 71.933 ± 0.001°
• Cell volume: 830.38 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.15 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: 0.0551
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.1133
• Weighted residual factors for all reflections included in the refinement: 0.1219
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No