Information card for entry 7153370

Structure parameters

• Formula: C22 H24 Cl2 N4 O2 S
• Calculated formula: C22 H24 Cl2 N4 O2 S
• SMILES: S=C(N(C(=N\c1ccc(Cl)cc1)/N1CCOCC1)c1ccc(Cl)cc1)N1CCOCC1
• 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: 9.1161 ± 0.0006 Å
• b: 11.1981 ± 0.0006 Å
• c: 22.7023 ± 0.0013 Å
• α: 90°
• β: 90.02°
• γ: 90°
• Cell volume: 2317.5 ± 0.2 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: 0.0587
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.1186
• Weighted residual factors for all reflections included in the refinement: 0.1319
• Goodness-of-fit parameter for all reflections included in the refinement: 0.842
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No