Information card for entry 1506297

Structure parameters

• Formula: C17 H14 N2 O S
• Calculated formula: C17 H14 N2 O S
• SMILES: S1C(=NC(=O)c2ccccc2)N(c2ccccc2)C(=C1)C
• 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: 9.642 ± 0.0002 Å
• b: 9.953 ± 0.0002 Å
• c: 16.2792 ± 0.0003 Å
• α: 97.093 ± 0.001°
• β: 92.531 ± 0.001°
• γ: 97.689 ± 0.001°
• Cell volume: 1533.44 ± 0.05 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1087
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.1175
• Weighted residual factors for all reflections included in the refinement: 0.1496
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No