Information card for entry 2226914

Structure parameters

• Chemical name: (<i>E</i>)-<i>N</i>'-[4-(Methylsulfanyl)benzylidene]furan-2-carbohydrazide monohydrate
• Formula: C13 H14 N2 O3 S
• Calculated formula: C13 H14 N2 O3 S
• SMILES: C(=O)(c1occc1)N/N=C/c1ccc(cc1)SC.O
• Title of publication: (<i>E</i>)-<i>N</i>'-[4-(Methylsulfanyl)benzylidene]furan-2-carbohydrazide monohydrate
• Authors of publication: Li, Yu-Feng; Jian, Fang-Fang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 8
• Pages of publication: o2157
• a: 4.7065 ± 0.0009 Å
• b: 12.142 ± 0.002 Å
• c: 23.979 ± 0.005 Å
• α: 90°
• β: 91.96 ± 0.03°
• γ: 90°
• Cell volume: 1369.5 ± 0.4 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1375
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.127
• Weighted residual factors for all reflections included in the refinement: 0.172
• Goodness-of-fit parameter for all reflections included in the refinement: 0.807
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes