Information card for entry 7152965

Structure parameters

• Formula: C20 H18 N2 O2
• Calculated formula: C20 H18 N2 O2
• SMILES: O=C1N(c2c(C(=Cc3c1cccc3)NC(=O)C)cccc2)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: 7.747 ± 0.0005 Å
• b: 26.153 ± 0.0019 Å
• c: 8.5985 ± 0.0006 Å
• α: 90°
• β: 108.664 ± 0.003°
• γ: 90°
• Cell volume: 1650.5 ± 0.2 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0644
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.098
• Weighted residual factors for all reflections included in the refinement: 0.107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No