Information card for entry 7246386

Structure parameters

• Formula: C16 H12 F2 O2 S
• Calculated formula: C16 H12 F2 O2 S
• SMILES: c1c(ccc(c1)C(=O)CSCC(=O)c1ccc(cc1)F)F
• Title of publication: A panoramic view on synthetic applications of α-oxothioamides: a highly regioselective synthesis of 2-acyl-4-(het)arylthiazoles and thioethers.
• Authors of publication: Suresh, Rajaghatta N.; Swaroop, Toreshettahally R.; Gowda, Darshini; Mantelingu, Kempegowda; Rangappa, Kanchugarakoppal S.
• Journal of publication: RSC advances
• Year of publication: 2023
• Journal volume: 13
• Journal issue: 8
• Pages of publication: 4910 - 4916
• a: 31.4723 ± 0.0003 Å
• b: 8.4394 ± 0.0005 Å
• c: 5.347 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1420.2 ± 0.5 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294.15 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0842
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.1192
• Weighted residual factors for all reflections included in the refinement: 0.134
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No