Information card for entry 7210022

Structure parameters

• Formula: C29 H26 N2 O3
• Calculated formula: C29 H26 N2 O3
• SMILES: O=N(=O)c1ccc(C2C(=C(NC3=C2C(=O)CC(C)(C3)C)c2ccccc2)c2ccccc2)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: 19.1534 ± 0.001 Å
• b: 10.4617 ± 0.0005 Å
• c: 12.4228 ± 0.0006 Å
• α: 90°
• β: 104.23 ± 0.002°
• γ: 90°
• Cell volume: 2412.9 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.0935
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.1301
• Weighted residual factors for all reflections included in the refinement: 0.1553
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No