Information card for entry 7119981

Structure parameters

• Formula: C17 H15 N O3
• Calculated formula: C17 H15 N O3
• SMILES: O(/N=C/1OC(c2ccc(OC)cc2)=Cc2ccccc12)C
• Title of publication: Access to Divergent Benzo-Heterocycles via a Catalyst-Dependent Strategy in the Controllable Cyclization of o-Alkynyl-N-methoxyl-benzamides
• Authors of publication: Ding, Dong; Mou, Tao; Xue, Jiahui; Jiang, Xuefeng
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 19.09 ± 0.006 Å
• b: 7.095 ± 0.002 Å
• c: 10.995 ± 0.004 Å
• α: 90°
• β: 90.304 ± 0.011°
• γ: 90°
• Cell volume: 1489.2 ± 0.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.074
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.0941
• Weighted residual factors for all reflections included in the refinement: 0.1129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No