Information card for entry 7108274

Structure parameters

• Formula: C17 H21 N5 O3
• Calculated formula: C17 H21 N5 O3
• SMILES: O=C1N(C=NC/1=C(/NCCOC)c1[nH]c2ncccc2c1)CCOC
• Title of publication: A cascade reaction of azolopyrimidines. Synthesis of unusual indole and azaindole derivatives
• Authors of publication: Maria Moron; Carolina Burgos; Julio Alvarez-Builla; Antonio Salgado; Marta E. G. Mosquera; Juan J. Vaquero
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 9171
• a: 11.542 ± 0.01 Å
• b: 14.112 ± 0.011 Å
• c: 10.758 ± 0.011 Å
• α: 90°
• β: 94.6 ± 0.11°
• γ: 90°
• Cell volume: 1747 ± 3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.1448
• Residual factor for significantly intense reflections: 0.0776
• Weighted residual factors for significantly intense reflections: 0.1853
• Weighted residual factors for all reflections included in the refinement: 0.233
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No