Information card for entry 7151336

Structure parameters

• Formula: C21 H18 Cl N3 O4
• Calculated formula: C21 H18 Cl N3 O4
• SMILES: Clc1nnc(c(OC(=O)c2ccc(N(=O)=O)cc2)c1CCCC)c1ccccc1
• Title of publication: A novel approach to functionalised pyridazinone arrays.
• Authors of publication: Helm, Matthew D.; Plant, Andrew; Harrity, Joseph P. A.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2006
• Journal volume: 4
• Journal issue: 23
• Pages of publication: 4278 - 4280
• a: 25.7394 ± 0.001 Å
• b: 25.7394 ± 0.001 Å
• c: 5.9168 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3920 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 85
• Hermann-Mauguin space group symbol: P 4/n :2
• Hall space group symbol: -P 4a
• Residual factor for all reflections: 0.0801
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.0966
• Weighted residual factors for all reflections included in the refinement: 0.1143
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No