Information card for entry 7152963

Structure parameters

• Formula: C18 H13 N O
• Calculated formula: C18 H13 N O
• SMILES: O=C1c2c(cccc2)c2n(c3c(c12)cccc3)CC=C
• Title of publication: Rearrangements and addition reactions of biarylazacyclooctynones and the implications to copper-free click chemistry.
• Authors of publication: Chigrinova, Mariya; McKay, Craig S.; Beaulieu, Louis-Philippe B; Udachin, Konstantin A.; Beauchemin, André M; Pezacki, John Paul
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2013
• Journal volume: 11
• Journal issue: 21
• Pages of publication: 3436 - 3441
• a: 17.1888 ± 0.0015 Å
• b: 7.7634 ± 0.0006 Å
• c: 19.7711 ± 0.0018 Å
• α: 90°
• β: 107.401 ± 0.004°
• γ: 90°
• Cell volume: 2517.6 ± 0.4 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0705
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.137
• Weighted residual factors for all reflections included in the refinement: 0.1623
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No