Information card for entry 2216781

Structure parameters

• Chemical name: Ethyl 6-amino-2-(chloromethyl)-5-cyano-4-o-tolyl-4H-pyran-3-carboxylate
• Formula: C17 H17 Cl N2 O3
• Calculated formula: C17 H17 Cl N2 O3
• SMILES: ClCC1=C(C(c2ccccc2C)C(=C(O1)N)C#N)C(=O)OCC
• Title of publication: Ethyl 6-amino-2-(chloromethyl)-5-cyano-4-<i>o</i>-tolyl-4<i>H</i>-pyran-3-carboxylate
• Authors of publication: S. Athimoolam; N. Savitha Devi; S. Asath Bahadur; R. Sayee Kannan; S. Perumal
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: o4680 - o4681
• a: 8.5734 ± 0.0005 Å
• b: 9.7735 ± 0.0007 Å
• c: 11.0781 ± 0.0009 Å
• α: 109.03 ± 0.011°
• β: 100.769 ± 0.015°
• γ: 103.813 ± 0.016°
• Cell volume: 815.96 ± 0.17 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: 0.0728
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.1037
• Weighted residual factors for all reflections included in the refinement: 0.1311
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes