Information card for entry 7060999

Structure parameters

• Formula: C28 H21 Cl O5
• Calculated formula: C28 H21 Cl O5
• Title of publication: Efficient synthesis of tetra- and penta-substituted benzenes via a domino annulation reaction of a pyridinium ylide and chalcone o-enolate
• Authors of publication: Xu, Feng-Shun; Yan, Chen; Sun, Jing; Yan, Chao-Guo
• Journal of publication: New Journal of Chemistry
• Year of publication: 2021
• Journal volume: 45
• Journal issue: 42
• Pages of publication: 19666 - 19670
• a: 9.642 ± 0.0009 Å
• b: 9.6811 ± 0.001 Å
• c: 14.0972 ± 0.0013 Å
• α: 83.296 ± 0.003°
• β: 76.282 ± 0.003°
• γ: 66.624 ± 0.003°
• Cell volume: 1173.1 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.072
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.0903
• Weighted residual factors for all reflections included in the refinement: 0.1034
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No