Information card for entry 4034585

Structure parameters

• Chemical name: (Z)-5-((4-Bromophenyl)thio)-3-cyclopropyl-4-(4-methoxyphenyl)-N-phenylthiazol-2(3H)-imine
• Formula: C25 H21 Br N2 O S2
• Calculated formula: C25 H21 Br N2 O S2
• SMILES: Brc1ccc(SC2S/C(N(C=2c2ccc(OC)cc2)C2CC2)=N\c2ccccc2)cc1
• Title of publication: One-Pot, Three-Component Synthesis of 5-Sulfenyl-2-iminothiazolines by Cross-Dehydrogenative C-S Coupling Using I~2~/DMSO in Open Air
• Authors of publication: Bodhak, Chandan; Pramanik, Animesh
• Journal of publication: The Journal of Organic Chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 11
• Pages of publication: 7265 - 7278
• a: 9.834 ± 0.003 Å
• b: 23.521 ± 0.006 Å
• c: 10.229 ± 0.003 Å
• α: 90°
• β: 102.582 ± 0.003°
• γ: 90°
• Cell volume: 2309.2 ± 1.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0469
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for significantly intense reflections: 0.0783
• Weighted residual factors for all reflections included in the refinement: 0.0845
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No