Information card for entry 7056968

Structure parameters

• Formula: C30 H38 N2 O3
• Calculated formula: C30 H38 N2 O3
• SMILES: O1[C@@]2([C@@]3([C@H]([C@H]4[C@H](CC3)c3c(CC4)cc(OC)cc3)CC2)C)c2c(C1)c(nc(N1CCOCC1)c2)C
• Title of publication: Synthesis of 2-aminopyridines via ruthenium-catalyzed [2+2+2] cycloaddition of 1,6- and 1,7-diynes with cyanamides: scope and limitations
• Authors of publication: Ye, Fei; Boukattaya, Fatma; Haddad, Mansour; Ratovelomanana-Vidal, Virginie; Michelet, Véronique
• Journal of publication: New Journal of Chemistry
• Year of publication: 2018
• Journal volume: 42
• Journal issue: 5
• Pages of publication: 3222
• a: 7.1178 ± 0.0002 Å
• b: 17.9132 ± 0.0005 Å
• c: 19.8302 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2528.4 ± 0.13 ų
• Cell temperature: 200 ± 1 K
• Ambient diffraction temperature: 200 ± 1 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0421
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.0983
• Weighted residual factors for all reflections included in the refinement: 0.0998
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No