Information card for entry 4503629

Structure parameters

• Formula: C29 H21 F3 N4 O4 S
• Calculated formula: C29 H21 F3 N4 O4 S
• SMILES: s1c2cccc(Oc3ncnc(c4ccc(C(F)(F)F)cc4)c3)c2nc1NC(=O)C.OC(=O)/C=C/c1ccccc1
• Title of publication: Physicochemical Properties of Pharmaceutical Co-Crystals: A Case Study of Ten AMG 517 Co-Crystals
• Authors of publication: Stanton, Mary K.; Bak, Annette
• Journal of publication: Crystal Growth & Design
• Year of publication: 2008
• Journal volume: 8
• Journal issue: 10
• Pages of publication: 3856
• a: 9.5364 ± 0.0017 Å
• b: 11.326 ± 0.002 Å
• c: 13.502 ± 0.002 Å
• α: 65.312 ± 0.003°
• β: 88.844 ± 0.003°
• γ: 87.819 ± 0.003°
• Cell volume: 1324.1 ± 0.4 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: 0.0773
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.1065
• Weighted residual factors for all reflections included in the refinement: 0.117
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No