Information card for entry 1549560

Structure parameters

• Formula: C16 H9 Cl O3
• Calculated formula: C16 H9 Cl O3
• SMILES: Clc1ccc(cc1)C(=O)c1coc(=O)c2ccccc12
• Title of publication: Selective oxymetalation of terminal alkynes <i>via</i> 6-<i>endo</i> cyclization: mechanistic investigation and application to the efficient synthesis of 4-substituted isocoumarins.
• Authors of publication: Kita, Yuji; Yata, Tetsuji; Nishimoto, Yoshihiro; Chiba, Kouji; Yasuda, Makoto
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 28
• Pages of publication: 6041 - 6052
• a: 3.8763 ± 0.0005 Å
• b: 12.0424 ± 0.0019 Å
• c: 26.146 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1220.5 ± 0.3 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for significantly intense reflections: 0.0661
• Weighted residual factors for all reflections included in the refinement: 0.1165
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No