Information card for entry 2220226

Structure parameters

• Chemical name: 4-(4-Chlorophenyl)-1-(2-hydroxy-2,2-diphenylacetyl)thiosemicarbazide
• Formula: C21 H18 Cl N3 O2 S
• Calculated formula: C21 H18 Cl N3 O2 S
• SMILES: Clc1ccc(NC(=S)NNC(=O)C(O)(c2ccccc2)c2ccccc2)cc1
• Title of publication: 4-(4-Chlorophenyl)-1-(2-hydroxy-2,2-diphenylacetyl)thiosemicarbazide
• Authors of publication: Abu-Safieh, Kayed A.; Khanfar, Monther A.; Eichele, Klaus; Ali, Basem Fares
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 12
• Pages of publication: o2305
• a: 14.1039 ± 0.0019 Å
• b: 18.1566 ± 0.0019 Å
• c: 16.9108 ± 0.0019 Å
• α: 90°
• β: 114.509 ± 0.01°
• γ: 90°
• Cell volume: 3940.3 ± 0.9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.06
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.0937
• Weighted residual factors for all reflections included in the refinement: 0.1019
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes