Information card for entry 7152964

Structure parameters

• Formula: C26 H20 N2 O3
• Calculated formula: C26 H20 N2 O3
• SMILES: O=C1n2c3ccccc3c(c2c2c1cccc2)CC1ON=C(C1)c1ccc(cc1)CO
• 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: 5.4793 ± 0.0018 Å
• b: 20.849 ± 0.007 Å
• c: 17.361 ± 0.006 Å
• α: 90°
• β: 98.866 ± 0.018°
• γ: 90°
• Cell volume: 1959.6 ± 1.1 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: 0.2642
• Residual factor for significantly intense reflections: 0.1245
• Weighted residual factors for significantly intense reflections: 0.2698
• Weighted residual factors for all reflections included in the refinement: 0.3401
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No