Information card for entry 7154606

Structure parameters

• Chemical name: Ethyl 2,2-dioxo-6-phenyl-1H,3H-pyrazolo[1,5-c][1,3]thiazole-7-carboxylate
• Formula: C14 H14 N2 O4 S
• Calculated formula: C14 H14 N2 O4 S
• SMILES: S1(=O)(=O)Cc2n(nc(c2C(=O)OCC)c2ccccc2)C1
• Title of publication: Synthesis of chiral hexacyclic steroids via [8π + 2π] cycloaddition of diazafulvenium methides.
• Authors of publication: Lopes, Susana M. M.; Correia, Cátia F O; Nunes, Sandra C. C.; Pereira, Nelson A. M.; Ferreira, Ana R. F.; Sousa, Emanuel P.; Gomes, Clara S. B.; Salvador, Jorge A. R.; Pais, Alberto A. C. C.; Pinho E Melo, Teresa M V D
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 34
• Pages of publication: 9127 - 9139
• a: 8.7862 ± 0.0003 Å
• b: 20.9598 ± 0.0007 Å
• c: 8.5716 ± 0.0003 Å
• α: 90°
• β: 117.059 ± 0.002°
• γ: 90°
• Cell volume: 1405.73 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0561
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.1048
• Weighted residual factors for all reflections included in the refinement: 0.1105
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No