Information card for entry 7118384

Structure parameters

• Formula: C25 H17 F N2 O2
• Calculated formula: C25 H17 F N2 O2
• SMILES: Fc1ccc(C2N3N(C(=O)C=CC3=O)c3c(C=2Cc2ccccc2)cccc3)cc1
• Title of publication: Expedient synthesis of new cinnoline diones by Ru-catalyzed regioselective unexpected deoxygenation-oxidative annulation of propargyl alcohols with phthalazinones and pyridazinones.
• Authors of publication: Rajkumar, Subramani; Antony Savarimuthu, S.; Senthil Kumaran, Rajendran; Nagaraja, C. M.; Gandhi, Thirumanavelan
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 12
• Pages of publication: 2509 - 2512
• a: 10.9284 ± 0.0009 Å
• b: 18.6077 ± 0.0014 Å
• c: 10.9054 ± 0.0008 Å
• α: 90°
• β: 118.516 ± 0.002°
• γ: 90°
• Cell volume: 1948.6 ± 0.3 ų
• Cell temperature: 0 ± 2 K
• Ambient diffraction temperature: 0 ± 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: 0.0761
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.1159
• Weighted residual factors for all reflections included in the refinement: 0.1284
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No