Information card for entry 7119190

Structure parameters

• Formula: C26 H25 F3 N4 O3
• Calculated formula: C26 H25 F3 N4 O3
• Title of publication: Discovery of cyclopropyl chromane-derived pyridopyrazine-1,6-dione γ-secretase modulators with robust central efficacy
• Authors of publication: Pettersson, Martin; Johnson, Douglas S.; Rankic, Danica A.; Kauffman, Gregory W.; am Ende, Christopher W.; Butler, Todd W.; Boscoe, Brian; Evrard, Edelweiss; Helal, Christopher J.; Humphrey, John M.; Stepan, Antonia F.; Stiff, Cory M.; Yang, Eddie; Xie, Longfei; Bales, Kelly R.; Hajos-Korcsok, Eva; Jenkinson, Stephen; Pettersen, Betty; Pustilnik, Leslie R.; Ramirez, David S.; Steyn, Stefanus J.; Wood, Kathleen M.; Verhoest, Patrick R.
• Journal of publication: Med. Chem. Commun.
• Year of publication: 2017
• Journal volume: 8
• Journal issue: 4
• Pages of publication: 730
• a: 6.1848 ± 0.0002 Å
• b: 13.6417 ± 0.0003 Å
• c: 27.9922 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2361.74 ± 0.11 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0476
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.1073
• Weighted residual factors for all reflections included in the refinement: 0.1101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No