Information card for entry 2230950

Structure parameters

• Chemical name: Ethyl 3-(2-chloro-5,8-dimethoxyquinolin-3-yl)-2-cyanooxirane-2-carboxylate
• Formula: C17 H15 Cl N2 O5
• Calculated formula: C17 H15 Cl N2 O5
• SMILES: Clc1nc2c(OC)ccc(OC)c2cc1[C@@H]1O[C@@]1(C#N)C(=O)OCC.Clc1nc2c(OC)ccc(OC)c2cc1[C@H]1O[C@]1(C#N)C(=O)OCC
• Title of publication: Ethyl 3-(2-chloro-5,8-dimethoxyquinolin-3-yl)-2-cyanooxirane-2-carboxylate
• Authors of publication: Alliouche, Hayette; Bouacida, Sofiane; Roisnel, Thierry; Belfaitah, Ali
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 7
• Pages of publication: o1754 - o1755
• a: 8.3784 ± 0.0003 Å
• b: 10.1071 ± 0.0004 Å
• c: 10.7027 ± 0.0004 Å
• α: 102.489 ± 0.002°
• β: 103.977 ± 0.002°
• γ: 96.026 ± 0.002°
• Cell volume: 846.77 ± 0.06 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0546
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.1354
• Weighted residual factors for all reflections included in the refinement: 0.1413
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes