Information card for entry 7119329

Structure parameters

• Formula: C17 H13 Br F N O
• Calculated formula: C17 H13 Br F N O
• SMILES: Br/C(=C(/c1ccccc1)N/C(=C\F)c1ccccc1)C=O
• Title of publication: Gold(i)-catalyzed 6-endo-dig azide-yne cyclization: efficient access to 2H-1,3-oxazines.
• Authors of publication: Lonca, Geoffroy Hervé; Tejo, Ciputra; Chan, Hui Ling; Chiba, Shunsuke; Gagosz, Fabien
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2017
• Journal volume: 53
• Journal issue: 4
• Pages of publication: 736 - 739
• a: 11.855 ± 0.003 Å
• b: 16.44 ± 0.005 Å
• c: 15.069 ± 0.004 Å
• α: 90°
• β: 91.469 ± 0.007°
• γ: 90°
• Cell volume: 2935.9 ± 1.4 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 6
• 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: 0.1304
• Residual factor for significantly intense reflections: 0.0787
• Weighted residual factors for significantly intense reflections: 0.1877
• Weighted residual factors for all reflections included in the refinement: 0.215
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No