Information card for entry 1550052

Structure parameters

• Common name: CYN-P1
• Formula: C17 H22 N5 O
• Calculated formula: C17 H22 N5 O
• SMILES: COc1ccc(cc1)CNc1c2c(ncn1)NCCCN(C2)C
• Title of publication: Divergent Synthetic Pathway for Pyrimidine-Embedded Medium-Sized Azacycles through N-quaternizing Strategy
• Authors of publication: Choi, Yoona; Kim, Heejun; Park, Seung Bum
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 9.7756 ± 0.0012 Å
• b: 12.9665 ± 0.0016 Å
• c: 12.9912 ± 0.0016 Å
• α: 84.4412 ± 0.0012°
• β: 86.9004 ± 0.0012°
• γ: 84.193 ± 0.0012°
• Cell volume: 1628.9 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1345
• Residual factor for significantly intense reflections: 0.0657
• Weighted residual factors for significantly intense reflections: 0.1432
• Weighted residual factors for all reflections included in the refinement: 0.1765
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No