Information card for entry 7062123

Structure parameters

• Formula: C12 H8 Cl F2 N O
• Calculated formula: C12 H8 Cl F2 N O
• SMILES: Fc1ccccc1C(O)c1c(F)ccnc1Cl
• Title of publication: From benzofuro-, benzothieno- and 10-methylindolo-[2,3-b]-fused benzothiopyrano[4,3,2-de]quinolines to the corresponding benzothiopyrano[4,3,2-de]1,8-naphthyridines: synthesis and properties of these hexacyclic heteroaromatic compounds
• Authors of publication: Mast, Nicolas; Erb, William; Nauton, Lionel; Moreau, Pascale; Mongin, Olivier; Roisnel, Thierry; Macaigne, Margaux; Robert, Thomas; Bach, Stéphane; Picot, Laurent; Thiéry, Valérie; Hurvois, Jean-Pierre; Mongin, Florence
• Journal of publication: New Journal of Chemistry
• Year of publication: 2023
• Journal volume: 47
• Journal issue: 1
• Pages of publication: 258 - 283
• a: 13.651 ± 0.002 Å
• b: 5.9725 ± 0.0011 Å
• c: 13.013 ± 0.002 Å
• α: 90°
• β: 90.997 ± 0.006°
• γ: 90°
• Cell volume: 1060.8 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.0295
• Residual factor for significantly intense reflections: 0.0283
• Weighted residual factors for significantly intense reflections: 0.0746
• Weighted residual factors for all reflections included in the refinement: 0.0757
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No