Information card for entry 4518102

Structure parameters

• Formula: C15 H12 Cl2 N2 O2
• Calculated formula: C15 H12 Cl2 N2 O2
• SMILES: C1(=O)c2c([C@@H]([C@H](c3ccccn3)CN1)O)cc(c(c2)Cl)Cl
• Title of publication: Combination of Selective PARP3 and PARP16 Inhibitory Analogues of Latonduine A Corrects F508del-CFTR Trafficking
• Authors of publication: Centko, Ryan M.; Carlile, Graeme W.; Barne, Isabel; Patrick, Brian O.; Blagojevic, Polina; Thomas, David Y.; Andersen, Raymond J.
• Journal of publication: ACS Omega
• Year of publication: 2020
• a: 7.3051 ± 0.0014 Å
• b: 9.8993 ± 0.0019 Å
• c: 19.553 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1414 ± 0.5 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 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: 0.0434
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.064
• Weighted residual factors for all reflections included in the refinement: 0.0679
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No