Information card for entry 1506298

Structure parameters

• Formula: C22 H16 N2 O S
• Calculated formula: C22 H16 N2 O S
• SMILES: S1C(N(c2ccccc2)C(c2ccccc2)=C1)=NC(=O)c1ccccc1
• Title of publication: It is "thiazolidene-2-imine" and not imidazole-2-thione as the reaction product of 1-benzoyl-3-phenylthiourea with Br(2)/enolizable ketone.
• Authors of publication: Singh, C. B.; Murru, Siva; Kavala, Veerababurao; Patel, Bhisma K.
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 23
• Pages of publication: 5397 - 5399
• a: 10.4679 ± 0.0013 Å
• b: 15.2299 ± 0.0018 Å
• c: 11.7243 ± 0.0014 Å
• α: 90°
• β: 101.491 ± 0.009°
• γ: 90°
• Cell volume: 1831.7 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.1827
• Residual factor for significantly intense reflections: 0.0739
• Weighted residual factors for significantly intense reflections: 0.1326
• Weighted residual factors for all reflections included in the refinement: 0.1597
• Goodness-of-fit parameter for all reflections included in the refinement: 1.176
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No