Information card for entry 1519787

Structure parameters

• Formula: C13 H11 F N4 O3
• Calculated formula: C13 H11 F N4 O3
• SMILES: c1(ccnc2c1[nH]c(=O)cn2)Oc1cc(c(cc1)N)F.O
• Title of publication: 8-(4-amino-3-fluorophenoxy)pyrido[2,3-b]pyrazin-2(1H)-one
• Authors of publication: Springer, Caroline J.; Suijkerbuijk, Bart M. J. M.; Davies, Lawrence; Horton, Peter N.; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2007
• Pages of publication: 105
• a: 6.9077 ± 0.0008 Å
• b: 24.201 ± 0.003 Å
• c: 7.7428 ± 0.0007 Å
• α: 90°
• β: 100.062 ± 0.006°
• γ: 90°
• Cell volume: 1274.5 ± 0.2 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: 0.1575
• Residual factor for significantly intense reflections: 0.0919
• Weighted residual factors for significantly intense reflections: 0.1507
• Weighted residual factors for all reflections included in the refinement: 0.1822
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No