Information card for entry 4022677

Structure parameters

• Chemical name: 4'-(4-Chloro-phenyl)-5-methylsulfanyl-2-phenyl-[4,5']bioxazolyl
• Formula: C19 H13 Cl N2 O2 S
• Calculated formula: C19 H13 Cl N2 O2 S
• SMILES: Clc1ccc(c2ncoc2c2nc(oc2SC)c2ccccc2)cc1
• Title of publication: An Efficient Highly Regioselective Synthesis of 2,3,4-Trisubstituted Pyrroles by Cycloaddition of Polarized Ketene S,S- and N,S- Acetals with Activated Methylene Isocyanides
• Authors of publication: N. C. Misra; K. Panda; H. Ila; H. Junjappa
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 1246 - 1251
• a: 10.574 ± 0.005 Å
• b: 23.386 ± 0.005 Å
• c: 7.047 ± 0.005 Å
• α: 90 ± 0.005°
• β: 106.919 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 1667.2 ± 1.5 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• 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: 0.0919
• Residual factor for significantly intense reflections: 0.0602
• Weighted residual factors for significantly intense reflections: 0.1368
• Weighted residual factors for all reflections included in the refinement: 0.1982
• Goodness-of-fit parameter for all reflections included in the refinement: 1.566
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No