Information card for entry 2022863

Structure parameters

• Common name: quabodepistat-2,5-dihydroxybenzoicacid
• Chemical name: 5-{[(3<i>R</i>,4<i>R</i>)-1-(4-Chloro-2,6-difluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy}-8-fluoro-3,4-dihydroquinolin-2(1<i>H</i>)-one–2,5-dihydroxybenzoic acid (1/1)
• Formula: C28 H26 Cl F3 N2 O8
• Calculated formula: C28 H26 Cl F3 N2 O8
• SMILES: c1(c2c(c(cc1)F)NC(=O)CC2)OC[C@@]1(CCN(C[C@H]1O)c1c(cc(cc1F)Cl)F)O.c1(cc(ccc1O)O)C(=O)O
• Title of publication: Crystal structure of a 1:1 co-crystal of quabodepistat (OPC-167832) with 2,5-dihydroxybenzoic acid using microcrystal electron diffraction
• Authors of publication: Sakamoto, Nasa; Gato, Katsuhiko
• Journal of publication: Acta Crystallographica Section E Crystallographic Communications
• Year of publication: 2023
• Journal volume: 79
• Journal issue: 10
• a: 5.6 ± 0.3 Å
• b: 9.6 ± 0.3 Å
• c: 28.2 ± 0.3 Å
• α: 90°
• β: 90.3 ± 0.09°
• γ: 90°
• Cell volume: 1516 ± 10 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.2455
• Residual factor for significantly intense reflections: 0.1602
• Weighted residual factors for significantly intense reflections: 0.4121
• Weighted residual factors for all reflections included in the refinement: 0.4803
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.0251 Å
• Diffraction radiation type: electron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No