Information card for entry 7118385

Structure parameters

• Formula: C23 H15 N3 O4
• Calculated formula: C23 H15 N3 O4
• SMILES: c1cccc2c1C(=O)N1N(C2=O)c2ccccc2C(=C1c1ccc(N(=O)=O)cc1)C
• 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: 22.748 ± 0.006 Å
• b: 10.773 ± 0.003 Å
• c: 15.613 ± 0.004 Å
• α: 90°
• β: 102.346 ± 0.008°
• γ: 90°
• Cell volume: 3737.7 ± 1.7 ų
• Cell temperature: 0 ± 2 K
• Ambient diffraction temperature: 0 ± 2 K
• Number of distinct elements: 4
• 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: 0.2069
• Residual factor for significantly intense reflections: 0.1076
• Weighted residual factors for significantly intense reflections: 0.2679
• Weighted residual factors for all reflections included in the refinement: 0.3199
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No