Information card for entry 1520418

Structure parameters

• Formula: C16 H17 F N4 O
• Calculated formula: C16 H17 F N4 O
• SMILES: c1c(ccc(n1)N1CCN(CC1)C(=O)c1ccc(cc1)F)N
• Title of publication: C16H17FN4O
• Authors of publication: Spencer, John; Patel, Hiren; Callear, Samantha K.; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2009
• Pages of publication: 647
• a: 15.865 ± 0.0012 Å
• b: 5.6205 ± 0.0004 Å
• c: 16.4742 ± 0.0012 Å
• α: 90°
• β: 106.779 ± 0.004°
• γ: 90°
• Cell volume: 1406.45 ± 0.18 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.1999
• Residual factor for significantly intense reflections: 0.1116
• Weighted residual factors for significantly intense reflections: 0.176
• Weighted residual factors for all reflections included in the refinement: 0.2139
• Goodness-of-fit parameter for all reflections included in the refinement: 1.135
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No