Information card for entry 7155543

Structure parameters

• Formula: C20 H16 N2 O4
• Calculated formula: C20 H16 N2 O4
• SMILES: O=C(OCC)c1c(cc(nc1)c1ccccc1)c1cccc(N(=O)=O)c1
• Title of publication: Domino reaction of cyclic sulfamidate imines with Morita-Baylis-Hillman acetates promoted by DABCO: a metal-free approach to functionalized nicotinic acid derivatives.
• Authors of publication: Majee, Debashis; Biswas, Soumen; Mobin, Shaikh M.; Samanta, Sampak
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2017
• Journal volume: 15
• Journal issue: 15
• Pages of publication: 3286 - 3297
• a: 8.1889 ± 0.0003 Å
• b: 10.3419 ± 0.0005 Å
• c: 10.9166 ± 0.0004 Å
• α: 105.058 ± 0.004°
• β: 98.466 ± 0.003°
• γ: 99.563 ± 0.003°
• Cell volume: 862.59 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0967
• Residual factor for significantly intense reflections: 0.0624
• Weighted residual factors for significantly intense reflections: 0.1619
• Weighted residual factors for all reflections included in the refinement: 0.1867
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No