Information card for entry 2012520

Structure parameters

• Formula: C12 H11 N3 O2 S
• Calculated formula: C12 H11 N3 O2 S
• SMILES: s1cc(nc1N\N=C\c1cc2OCOc2cc1)C
• Title of publication: 4-Methyl-2-[<i>N</i>-(3,4-methylenedioxybenzylidene)hydrazino]thiazole and its reduction product, 4-methyl-2-[<i>N</i>-(3,4-methylenedioxybenzylidene)hydrazono]-4,5-dihydrothiazole
• Authors of publication: Wouters, Johan; Norberg, Bernadette; Guccione, Salvatore
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 2
• Pages of publication: o69 - o71
• a: 6.219 ± 0.001 Å
• b: 12.163 ± 0.002 Å
• c: 15.855 ± 0.001 Å
• α: 90°
• β: 91.13 ± 0.01°
• γ: 90°
• Cell volume: 1199.1 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0441
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.1015
• Weighted residual factors for all reflections included in the refinement: 0.1062
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes