Information card for entry 7225768

Structure parameters

• Formula: C12 H11 N3 O3
• Calculated formula: C12 H11 N3 O3
• SMILES: c1(c2c3n(nn2)CCOC3=O)cc(OC)ccc1
• Title of publication: Cu(I)-Catalyzed Multicomponent Cascade Reactions of Terminal Alkynes, Unactivated Primary Alkyl Bromides, CO2 and NaN3
• Authors of publication: Wu, Fu-song; Tong, Wei; Liang, Ying; Wang, Hengshan; Teng, Qing-hu; Pan, Ying-ming
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 7.355 ± 0.002 Å
• b: 10.208 ± 0.003 Å
• c: 15.14 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1136.7 ± 0.6 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n 21 a
• Hall space group symbol: P -2ac -2n
• Residual factor for all reflections: 0.0984
• Residual factor for significantly intense reflections: 0.0591
• Weighted residual factors for significantly intense reflections: 0.1441
• Weighted residual factors for all reflections included in the refinement: 0.1692
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No