Information card for entry 1552259

Structure parameters

• Formula: C10 H6 Cl N O2
• Calculated formula: C10 H6 Cl N O2
• SMILES: c12cc(ccc1OC(CC2=O)C#N)Cl
• Title of publication: B(C₆F₅)₃-catalyzed divergent cyanosilylations of chromones dependent on temperature.
• Authors of publication: Wang, Qiaotian; Feng, Xiangqing; Meng, Wei; Du, Haifeng
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2019
• Journal volume: 17
• Journal issue: 36
• Pages of publication: 8354 - 8357
• a: 8.082 ± 0.004 Å
• b: 5.884 ± 0.002 Å
• c: 19.02 ± 0.008 Å
• α: 90°
• β: 101.21 ± 0.006°
• γ: 90°
• Cell volume: 887.2 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 5
• 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: 0.0434
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.0934
• Weighted residual factors for all reflections included in the refinement: 0.0947
• Goodness-of-fit parameter for all reflections included in the refinement: 1.157
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No