Information card for entry 4506576

Structure parameters

• Formula: C21 H19 F3 N4 O2
• Calculated formula: C21 H19 F3 N4 O2
• SMILES: [NH+]1=C2N(C(CC2)(C)c2nc3ccccc3[nH]2)Cc2c1cccc2.FC(F)(F)C(=O)[O-]
• Title of publication: General One-pot, Two-Step Protocol Accessing a Range of Novel Polycyclic Heterocycles with High Skeletal Diversity.
• Authors of publication: Xu, Zhigang; Ayaz, Muhammad; Cappelli, Alexandra A.; Hulme, Christopher
• Journal of publication: ACS combinatorial science
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 8
• Pages of publication: 460 - 464
• a: 13.1973 ± 0.0006 Å
• b: 14.8812 ± 0.0007 Å
• c: 10.1948 ± 0.0005 Å
• α: 90°
• β: 110.978 ± 0.003°
• γ: 90°
• Cell volume: 1869.47 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0498
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0906
• Weighted residual factors for all reflections included in the refinement: 0.1003
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No