Information card for entry 7152966

Structure parameters

• Formula: C18 H13 N O
• Calculated formula: C18 H13 N O
• SMILES: O=C1n2c3ccccc3c(CC=C)c2c2c1cccc2
• 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: 17.1588 ± 0.0013 Å
• b: 7.6525 ± 0.0007 Å
• c: 20.1851 ± 0.0016 Å
• α: 90°
• β: 107.382 ± 0.003°
• γ: 90°
• Cell volume: 2529.4 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0487
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0965
• Weighted residual factors for all reflections included in the refinement: 0.1057
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No