Information card for entry 7153372

Structure parameters

• Formula: C23 H27 Cl N4 O2 S
• Calculated formula: C23 H27 Cl N4 O2 S
• SMILES: S=C(N1CCOCC1)N(C(=N\c1ccccc1Cl)/N1CCOCC1)c1ccc(cc1)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: 9.083 ± 0.003 Å
• b: 11.47 ± 0.004 Å
• c: 13.401 ± 0.004 Å
• α: 66.049 ± 0.005°
• β: 83.186 ± 0.005°
• γ: 67.231 ± 0.005°
• Cell volume: 1175.3 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0577
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.1149
• Weighted residual factors for all reflections included in the refinement: 0.1234
• Goodness-of-fit parameter for all reflections included in the refinement: 0.851
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No