Information card for entry 7153873

Structure parameters

• Formula: C16 H20 N4 O6 S
• Calculated formula: C16 H20 N4 O6 S
• SMILES: S(C1=C(N(=O)=O)C(C(=C(N1C)NC)N(=O)=O)c1c(OC)cc(OC)cc1)C
• Title of publication: One-pot pseudo three-component reaction of nitroketene-N,S-acetals and aldehydes for synthesis of highly functionalized hexa-substituted 1,4-dihydropyridines.
• Authors of publication: Surya Prakash Rao, H.; Parthiban, A.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 32
• Pages of publication: 6223 - 6238
• a: 7.6554 ± 0.0003 Å
• b: 9.9905 ± 0.0004 Å
• c: 12.4133 ± 0.0005 Å
• α: 84.57 ± 0.004°
• β: 88.088 ± 0.003°
• γ: 67.987 ± 0.004°
• Cell volume: 876.22 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0636
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.1295
• Weighted residual factors for all reflections included in the refinement: 0.1452
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No