Information card for entry 1506299

Structure parameters

• Formula: C17 H13 Br N2 O S
• Calculated formula: C17 H13 Br N2 O S
• SMILES: Brc1cc(ccc1)C(=O)N=C1SC=C(N1c1ccccc1)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: 16.059 ± 0.002 Å
• b: 13.4006 ± 0.0018 Å
• c: 7.6695 ± 0.0011 Å
• α: 90°
• β: 98.68 ± 0.001°
• γ: 90°
• Cell volume: 1631.6 ± 0.4 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0844
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.1215
• Weighted residual factors for all reflections included in the refinement: 0.1394
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No