Information card for entry 7112506

Structure parameters

• Formula: C14 H15 Cl N2 O
• Calculated formula: C14 H15 Cl N2 O
• SMILES: ClCCN1N=C2c3ccccc3CC[C@@H]2CC1=O
• Title of publication: Synthesis, structure‒activity relationships and stereochemical investigations of new tricyclic pyridazinone derivatives as potential STAT3 inhibitors
• Authors of publication: Masciocchi, Daniela; Gelain, Arianna; Porta, Federica; Meneghetti, Fiorella; Pedretti, Alessandro; Celentano, Giuseppe; Barlocco, Daniela; Legnani, Laura; Toma, Lucio; Kwon, Byoung-Mog; Asai, Akira; Villa, Stefania
• Journal of publication: MedChemComm
• Year of publication: 2013
• Journal volume: 4
• Journal issue: 8
• Pages of publication: 1181
• a: 7.929 ± 0.004 Å
• b: 12.53 ± 0.004 Å
• c: 12.977 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1289.3 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0948
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.088
• Weighted residual factors for all reflections included in the refinement: 0.1029
• Goodness-of-fit parameter for all reflections included in the refinement: 0.949
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No