Information card for entry 7054986

Structure parameters

• Chemical name: Ethyl 6,8-dichloro-2-hydroxy-2-(pyridin-4-yl)-2H-chromene-3-carboxylate
• Formula: C17 H13 Cl2 N O4
• Calculated formula: C17 H13 Cl2 N O4
• SMILES: c1(cc(cc2c1OC(C(=C2)C(=O)OCC)(c1ccncc1)O)Cl)Cl
• Title of publication: A simple and efficient one-pot synthesis of 2-alkyl/aryl/pyridyl substituted 2H-chromenes
• Authors of publication: Chandrasekhara Rao, Lenka; Satish Kumar, Nandigama; Jagadeesh Babu, Nanubolu; Mitaram Meshram, Harshadas
• Journal of publication: New J. Chem.
• Year of publication: 2015
• Journal volume: 39
• Journal issue: 9
• Pages of publication: 7164
• a: 7.7181 ± 0.0013 Å
• b: 8.3117 ± 0.0014 Å
• c: 14.132 ± 0.002 Å
• α: 99.319 ± 0.003°
• β: 103.875 ± 0.002°
• γ: 106.46 ± 0.003°
• Cell volume: 817.9 ± 0.2 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: 0.0649
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for significantly intense reflections: 0.1352
• Weighted residual factors for all reflections included in the refinement: 0.1415
• Goodness-of-fit parameter for all reflections included in the refinement: 1.121
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No