Information card for entry 2007634

Structure parameters

• Chemical name: 2-Chloro-3-(4-chloro-2-methyl-1,3-oxazol-5-yl)-1H-indole-1-carboxylic Acid 2,2,2-Trichloroethyl ester
• Formula: C15 H9 Cl5 N2 O3
• Calculated formula: C15 H9 Cl5 N2 O3
• SMILES: c1(c(c2ccccc2n1C(=O)OCC(Cl)(Cl)Cl)c1c(Cl)nc(C)o1)Cl
• Title of publication: Twisted Structure of a Substituted 2-Chloro-3-(4-chloro-2-methyl-1,3-oxazol-5-yl)-1<i>H</i>-indole
• Authors of publication: Radspieler, Alexander; Ziemer, Burkhard; Liebscher, Jürgen
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 9
• Pages of publication: 1351 - 1353
• a: 10.835 ± 0.002 Å
• b: 20.834 ± 0.003 Å
• c: 7.85 ± 0.002 Å
• α: 90°
• β: 103 ± 0.02°
• γ: 90°
• Cell volume: 1726.6 ± 0.6 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• 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: 0.035
• Residual factor for significantly intense reflections: 0.0286
• Weighted residual factors for all reflections: 0.0775
• Weighted residual factors for significantly intense reflections: 0.075
• Goodness-of-fit parameter for all reflections: 1.033
• Goodness-of-fit parameter for significantly intense reflections: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No