Information card for entry 7204324

Structure parameters

• Formula: C18 H16 N3 O3 S
• Calculated formula: C18 H16 N3 O3 S
• SMILES: S1CC(NC1=N/N=C/c1cc2OCOc2cc1)c1ccc(OC)cc1
• Title of publication: Crystallographic, NMR and ab initio calculation studies of tautomerism among substituted dihydrothiazol-2-ylhydrazones
• Authors of publication: Wouters, Johan; Luque, F. Javier; Barretta, Gloria Uccello; Balzano, Federica; Pignatello, Rosario; Guccione, Salvatore
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 2
• Year of publication: 2002
• Journal issue: 5
• Pages of publication: 1012
• a: 6.261 ± 0.0013 Å
• b: 8.48 ± 0.0017 Å
• c: 16.433 ± 0.003 Å
• α: 86.75 ± 0.03°
• β: 82.94 ± 0.03°
• γ: 81.98 ± 0.03°
• Cell volume: 856.7 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0994
• Residual factor for significantly intense reflections: 0.0838
• Weighted residual factors for significantly intense reflections: 0.2375
• Weighted residual factors for all reflections included in the refinement: 0.2587
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No