Information card for entry 7153373

Structure parameters

• Formula: C13 H16 N2 S
• Calculated formula: C13 H15.6667 N2 S
• SMILES: s1c2c(nc1N1CCCC1)cc(c(c2)C)C
• Title of publication: Arylthioureas with bromine or its equivalents gives no 'Hugerschoff' reaction product.
• Authors of publication: Yella, Ramesh; Murru, Siva; Ali, Abdur Rezzak; Patel, Bhisma K.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2010
• Journal volume: 8
• Journal issue: 15
• Pages of publication: 3389 - 3393
• a: 13.2914 ± 0.001 Å
• b: 13.2914 ± 0.001 Å
• c: 18.1404 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2775.4 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 145
• Hermann-Mauguin space group symbol: P 32
• Hall space group symbol: P 32
• Residual factor for all reflections: 0.2032
• Residual factor for significantly intense reflections: 0.1343
• Weighted residual factors for significantly intense reflections: 0.3239
• Weighted residual factors for all reflections included in the refinement: 0.3631
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No