Information card for entry 7119983

Structure parameters

• Formula: C16 H13 N O2
• Calculated formula: C16 H13 N O2
• SMILES: O1/C(=N\OC)c2c(cccc2)C\1=C\c1ccccc1
• 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: 30.495 ± 0.003 Å
• b: 4.1711 ± 0.0004 Å
• c: 20.4558 ± 0.0019 Å
• α: 90°
• β: 102.745 ± 0.003°
• γ: 90°
• Cell volume: 2537.8 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0539
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0804
• Weighted residual factors for all reflections included in the refinement: 0.0919
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No