Information card for entry 7151684

Structure parameters

• Formula: C16 H12 N2 O3
• Calculated formula: C16 H12 N2 O3
• SMILES: O(c1ncc(c2c(N(=O)=O)cccc12)c1ccccc1)C
• Title of publication: Synthesis of 4-alkyl-, 4-aryl- and 4-arylamino-5-aminoisoquinolin-1-ones and identification of a new PARP-2 selective inhibitor.
• Authors of publication: Sunderland, Peter T.; Dhami, Archana; Mahon, Mary F.; Jones, Louise A.; Tully, Sophie R.; Lloyd, Matthew D.; Thompson, Andrew S.; Javaid, Hashim; Martin, Niall M. B.; Threadgill, Michael D.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2011
• Journal volume: 9
• Journal issue: 3
• Pages of publication: 881 - 891
• a: 7.471 ± 0.0001 Å
• b: 8.305 ± 0.0001 Å
• c: 21.194 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1315.02 ± 0.03 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• 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: 0.0725
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.0893
• Weighted residual factors for all reflections included in the refinement: 0.1022
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No