Information card for entry 2224189

Structure parameters

• Chemical name: 4-Chloro-7-hydroxy-6-methyl-1,7-naphthyridin-8(7<i>H</i>)-one
• Formula: C9 H7 Cl N2 O2
• Calculated formula: C9 H7 Cl N2 O2
• SMILES: Clc1ccnc2c1cc(C)n(c2=O)O
• Title of publication: 4-Chloro-7-hydroxy-6-methyl-1,7-naphthyridin-8(7<i>H</i>)-one
• Authors of publication: Bunker, Kevin D.; Nukui, Seiji; Rheingold, Arnold L.; DiPasquale, Antonio; Yanovsky, Alex
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 12
• Pages of publication: o3259
• a: 9.3983 ± 0.0004 Å
• b: 13.8786 ± 0.0005 Å
• c: 13.5643 ± 0.0005 Å
• α: 90°
• β: 107.663 ± 0.003°
• γ: 90°
• Cell volume: 1685.86 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0552
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.1064
• Weighted residual factors for all reflections included in the refinement: 0.1153
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes