Information card for entry 4508961

Structure parameters

• Formula: C23 H20 F3 N5 O3 S
• Calculated formula: C23 H20 F3 N5 O3 S
• SMILES: s1c(nc2c1cccc2Oc1ncnc(c1)c1ccc(cc1)C(F)(F)F)NC(=O)C.O=C(N)CC
• Title of publication: Drug Substance and Former Structure Property Relationships in 15 Diverse Pharmaceutical Co-Crystals
• Authors of publication: Stanton, Mary K.; Tufekcic, Sunita; Morgan, Carrie; Bak, Annette
• Journal of publication: Crystal Growth & Design
• Year of publication: 2009
• Journal volume: 9
• Journal issue: 3
• Pages of publication: 1344
• a: 5.1022 ± 0.0008 Å
• b: 10.128 ± 0.0017 Å
• c: 23.009 ± 0.004 Å
• α: 102.072 ± 0.003°
• β: 93.711 ± 0.003°
• γ: 98.007 ± 0.003°
• Cell volume: 1145.9 ± 0.3 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0727
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.1331
• Weighted residual factors for all reflections included in the refinement: 0.1438
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No