Information card for entry 7214118

Structure parameters

• Formula: C20 H14 N2 O3
• Calculated formula: C20 H14 N2 O3
• SMILES: o1c2c(cccc2)c2C(c3ccc(C)cc3)C(=C(Oc2c1=O)N)C#N
• Title of publication: Heterogeneous ditopic ZnFe2O4 catalyzed synthesis of 4H-pyrans: further conversion to 1,4-DHPs and report of functional group interconversion from amide to ester
• Authors of publication: Das, Paramita; Dutta, Arghya; Bhaumik, Asim; Mukhopadhyay, Chhanda
• Journal of publication: Green Chemistry
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 3
• Pages of publication: 1426
• a: 9.0629 ± 0.0011 Å
• b: 11.2174 ± 0.0014 Å
• c: 16.215 ± 0.002 Å
• α: 90°
• β: 104.835 ± 0.001°
• γ: 90°
• Cell volume: 1593.5 ± 0.3 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: 0.0437
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.1085
• Weighted residual factors for all reflections included in the refinement: 0.1196
• Goodness-of-fit parameter for all reflections included in the refinement: 0.843
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No