Information card for entry 7210021

Structure parameters

• Formula: C21 H18 Br N O S
• Calculated formula: C21 H18 Br N O S
• SMILES: Brc1ccc(c2cc(nc3c2C(=O)CC(C3)(C)C)c2sccc2)cc1
• Title of publication: A new MCM-41 supported HPF6 catalyst for the library synthesis of highly substituted 1,4-dihydropyridines and oxidation to pyridines: report of one-dimensional packing towards LMSOMs and studies on their photophysical properties
• Authors of publication: Ray, Suman; Brown, Mike; Bhaumik, Asim; Dutta, Arghya; Mukhopadhyay, Chhanda
• Journal of publication: Green Chemistry
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 7
• Pages of publication: 1910
• a: 5.569 ± 0.002 Å
• b: 24.721 ± 0.01 Å
• c: 13.606 ± 0.006 Å
• α: 90°
• β: 101.183 ± 0.005°
• γ: 90°
• Cell volume: 1837.6 ± 1.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• 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: 0.1003
• Residual factor for significantly intense reflections: 0.0703
• Weighted residual factors for significantly intense reflections: 0.1894
• Weighted residual factors for all reflections included in the refinement: 0.2097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No