Information card for entry 1556371

Structure parameters

• Formula: C17 H15 Cl N4 O3
• Calculated formula: C17 H15 Cl N4 O3
• SMILES: c1ccc(cc1)n1c(c(c(C)n1)C=C1C(=O)N(C)C(=O)N(C)C1=O)Cl
• Title of publication: P2O5/SiO2 as an efficient heterogeneous catalyst for the synthesis of heterocyclic alkene derivatives under thermal solvent-free conditions
• Authors of publication: Siddiqui, Zeba N.; Khan, Tabassum
• Journal of publication: Catalysis Science & Technology
• Year of publication: 2013
• Journal volume: 3
• Journal issue: 8
• Pages of publication: 2032
• a: 7.129 ± 0.003 Å
• b: 11.454 ± 0.005 Å
• c: 19.387 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1583.1 ± 1.2 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.1887
• Residual factor for significantly intense reflections: 0.1524
• Weighted residual factors for significantly intense reflections: 0.3606
• Weighted residual factors for all reflections included in the refinement: 0.3845
• Goodness-of-fit parameter for all reflections included in the refinement: 1.184
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No