Information card for entry 7153874

Structure parameters

• Formula: C23 H22 Cl0.25 N3 O5
• Calculated formula: C20 H21 Cl N6 O4
• SMILES: Clc1ccc(cn1)CN(C1N(C(=C(N(=O)=O)C(c2ccccc2)C=1N(=O)=O)NC)C)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: 11.976 ± 0.0006 Å
• b: 15.2085 ± 0.0006 Å
• c: 12.0589 ± 0.0008 Å
• α: 90°
• β: 106.923 ± 0.006°
• γ: 90°
• Cell volume: 2101.3 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.1024
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.0996
• Weighted residual factors for all reflections included in the refinement: 0.1166
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No