Information card for entry 7159245

Structure parameters

• Formula: C14 H13 Cl N2 O2
• Calculated formula: C14 H13 Cl N2 O2
• SMILES: [Cl-].O=c1[nH]cc2c([nH+]ccc2)c1c1ccccc1.O
• Title of publication: 1,6-Naphthyridin-7(6<i>H</i>)-ones: synthesis and optical properties.
• Authors of publication: Beghennou, Anissa; Gontard, Geoffrey; Dossmann, Héloïse; Passador, Kévin; Thorimbert, Serge; Corcé, Vincent; Botuha, Candice
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 14
• Pages of publication: 2976 - 2982
• a: 7.6114 ± 0.0004 Å
• b: 15.1521 ± 0.0007 Å
• c: 21.9238 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2528.4 ± 0.2 ų
• Cell temperature: 200 ± 1 K
• Ambient diffraction temperature: 200 ± 1 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0353
• Residual factor for significantly intense reflections: 0.0311
• Weighted residual factors for significantly intense reflections: 0.085
• Weighted residual factors for all reflections included in the refinement: 0.0881
• 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: No