Information card for entry 7224272

Structure parameters

• Formula: C35 H30 Cl N3 O2 S
• Calculated formula: C35 H30 Cl N3 O2 S
• SMILES: Clc1ccc(C2=C(C(C(=C(N2)c2ccccc2)C#N)c2ccccc2)C(=S)Nc2ccccc2)cc1.O=C(OCC)C
• Title of publication: Acid-promoted rapid solvent-free access to substituted 1,4-dihydropyridines from β-ketothioamides
• Authors of publication: Li, Ming; Sun, Ke-Na; Wen, Li-Rong
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 9.394 ± 0.003 Å
• b: 13.133 ± 0.004 Å
• c: 13.181 ± 0.005 Å
• α: 94.687 ± 0.006°
• β: 109.956 ± 0.007°
• γ: 92.579 ± 0.004°
• Cell volume: 1518.8 ± 0.9 ų
• Cell temperature: 173.15 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1051
• Residual factor for significantly intense reflections: 0.0971
• Weighted residual factors for significantly intense reflections: 0.2392
• Weighted residual factors for all reflections included in the refinement: 0.2448
• Goodness-of-fit parameter for all reflections included in the refinement: 1.134
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No