Information card for entry 2010163

Structure parameters

• Chemical name: 2-[2-(2'-hydroxy-1'-oxo-1',2',3',4'-tetrahydronaphthyl)ethyl]-1,2,3,4- tetrahydronaphthylone thiosemicarbazone
• Formula: C23 H25 N3 O2 S
• Calculated formula: C23 H25 N3 O2 S
• SMILES: S=C(N/N=C1\[C@H](CCc2ccccc12)CC[C@@]1(O)C(=O)c2ccccc2CC1)N.S=C(N/N=C1\[C@@H](CCc2ccccc12)CC[C@]1(O)C(=O)c2ccccc2CC1)N
• Title of publication: A novel bistetrahydronaphthyl thiosemicarbazone
• Authors of publication: Yang, Jian; Pandeya, S.N.; Dimmock, Jonathan R.; Quail, J. Wilson
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1994
• Journal volume: 50
• Journal issue: 11
• Pages of publication: 1828 - 1830
• a: 10.492 ± 0.004 Å
• b: 13.048 ± 0.003 Å
• c: 15.595 ± 0.002 Å
• α: 90°
• β: 99.54 ± 0.03°
• γ: 90°
• Cell volume: 2105.4 ± 1 ų
• Cell temperature: 289 K
• Ambient diffraction temperature: 289 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.074
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for all reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.05
• Goodness-of-fit parameter for significantly intense reflections: 2.47
• Diffraction radiation wavelength: 0.7093 Å
• Diffraction radiation type: MolybdenumKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No