Information card for entry 7240309

Structure parameters

• Formula: C12 H12 N2 O2
• Calculated formula: C12 H12 N2 O2
• SMILES: c1ccccc1n1cc(cn1)C(=O)OCC
• 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: 5.6602 ± 0.0005 Å
• b: 19.0351 ± 0.0018 Å
• c: 10.7528 ± 0.001 Å
• α: 90°
• β: 102.926 ± 0.001°
• γ: 90°
• Cell volume: 1129.18 ± 0.18 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0434
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.11
• Weighted residual factors for all reflections included in the refinement: 0.1143
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No