Information card for entry 7156883

Structure parameters

• Formula: C19 H13 Cl N2 O
• Calculated formula: C19 H13 Cl N2 O
• Title of publication: Metal-free POCl₃ promoted stereoselective hydrochlorination of ethynylated azaheterocycles.
• Authors of publication: Kumar, Ritush; Singh, Radhey M.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2019
• Journal volume: 17
• Journal issue: 24
• Pages of publication: 5990 - 5996
• a: 7.943 ± 0.005 Å
• b: 8.981 ± 0.005 Å
• c: 22.131 ± 0.005 Å
• α: 90 ± 0.005°
• β: 96.657 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 1568.1 ± 1.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1461
• Residual factor for significantly intense reflections: 0.0635
• Weighted residual factors for significantly intense reflections: 0.1325
• Weighted residual factors for all reflections included in the refinement: 0.1738
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No