Information card for entry 2201434

Structure parameters

• Chemical name: Ethyl 4-phenyl-2-(N-pyrrole)-1,3-thiazole-5-carboxylate
• Formula: C16 H14 N2 O2 S
• Calculated formula: C16 H14 N2 O2 S
• SMILES: s1c(n2cccc2)nc(c2ccccc2)c1C(=O)OCC
• Title of publication: Ethyl 4-phenyl-2-(<i>N</i>-pyrrolyl)-1,3-thiazole-5-carboxylate
• Authors of publication: Daniel E. Lynch; Ian McClenaghan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 7
• Pages of publication: o745 - o746
• a: 10.2375 ± 0.0004 Å
• b: 3.946 ± 0.0002 Å
• c: 35.075 ± 0.002 Å
• α: 90°
• β: 91.979 ± 0.002°
• γ: 90°
• Cell volume: 1416.09 ± 0.12 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.1218
• Residual factor for significantly intense reflections: 0.0801
• Weighted residual factors for significantly intense reflections: 0.1818
• Weighted residual factors for all reflections included in the refinement: 0.2064
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes