Information card for entry 1503621

Structure parameters

• Formula: C17 H14 Br N O
• Calculated formula: C17 H14 Br N O
• SMILES: c1(ccc(cc1)/C=C\n1ccc2cc(ccc12)OC)Br
• Title of publication: Regioselective Preferential Nucleophilic Addition of N-Heterocycles onto Haloarylalkynes over N-Arylation of Aryl Halides.
• Authors of publication: Joshi, Megha; Tiwari, Rakesh; Verma, Akhilesh Kumar
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 4
• Pages of publication: 1106 - 1109
• a: 28.568 ± 0.007 Å
• b: 6.3111 ± 0.0016 Å
• c: 7.901 ± 0.003 Å
• α: 90°
• β: 96.49 ± 0.04°
• γ: 90°
• Cell volume: 1415.4 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.1571
• Residual factor for significantly intense reflections: 0.1248
• Weighted residual factors for significantly intense reflections: 0.3341
• Weighted residual factors for all reflections included in the refinement: 0.3858
• Goodness-of-fit parameter for all reflections included in the refinement: 1.28
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No