Information card for entry 1563163

Structure parameters

• Formula: C17 H11 Cl O2
• Calculated formula: C17 H11 Cl O2
• SMILES: Clc1oc(=O)c(c(c1)c1ccccc1)c1ccccc1
• Title of publication: Alkynyl Triazenes Enable Divergent Syntheses of 2-Pyrones
• Authors of publication: Tan, Jin-Fay; Bormann, Carl Thomas; Severin, Kay; Cramer, Nicolai
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 7.9105 ± 0.0003 Å
• b: 9.8857 ± 0.0003 Å
• c: 17.563 ± 0.0004 Å
• α: 83.587 ± 0.002°
• β: 81.245 ± 0.003°
• γ: 85.103 ± 0.003°
• Cell volume: 1345.67 ± 0.07 ų
• Cell temperature: 140 ± 0.1 K
• Ambient diffraction temperature: 140 ± 0.1 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: 0.0412
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0888
• Weighted residual factors for all reflections included in the refinement: 0.0938
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No