Information card for entry 7240308

Structure parameters

• Formula: C15 H16 Cl N3 O4
• Calculated formula: C15 H16 Cl N3 O4
• SMILES: Clc1nc(n2nc(c(c2)C(=O)OCC)CC(=O)OCC)ccc1
• Title of publication: Solvent-free and montmorillonite K10-catalyzed domino reactions for the synthesis of pyrazoles with alkynylester as a dual synthon
• Authors of publication: Annes, Sesuraj Babiola; Saritha, Rajendhiran; Subramanian, Saravanan; Shankar, Bhaskaran; Ramesh, Subburethinam
• Journal of publication: Green Chemistry
• Year of publication: 2020
• Journal volume: 22
• Journal issue: 8
• Pages of publication: 2388 - 2393
• a: 8.802 ± 0.0009 Å
• b: 9.0045 ± 0.0008 Å
• c: 10.8415 ± 0.0011 Å
• α: 83.765 ± 0.004°
• β: 86.631 ± 0.004°
• γ: 72.048 ± 0.004°
• Cell volume: 812.31 ± 0.14 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.048
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.0999
• Weighted residual factors for all reflections included in the refinement: 0.1057
• 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