Information card for entry 7210023

Structure parameters

• Formula: C24 H23 N2 O3
• Calculated formula: C24 H22 N2 O3
• SMILES: O=N(=O)c1ccc(c2c(c(nc3c2C(=O)CC(C)(C)C3)c2ccccc2)C)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: 16.0558 ± 0.0004 Å
• b: 13.068 ± 0.0004 Å
• c: 11.5754 ± 0.0004 Å
• α: 90°
• β: 122.419 ± 0.002°
• γ: 90°
• Cell volume: 2050.2 ± 0.12 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0642
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for significantly intense reflections: 0.1694
• Weighted residual factors for all reflections included in the refinement: 0.1855
• Goodness-of-fit parameter for all reflections included in the refinement: 0.839
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No