Information card for entry 2216424

Structure parameters

• Chemical name: 2-Methoxy-<i>N</i>'-(morpholin-4-ylcarbothioyl)benzohydrazide hemihydrate
• Formula: C13 H18 N3 O3.5 S
• Calculated formula: C13 H18 N3 O3.5 S
• SMILES: S=C(NNC(=O)c1c(OC)cccc1)N1CCOCC1.O
• Title of publication: 2-Methoxy-<i>N</i>'-(morpholin-4-ylcarbonothioyl)benzohydrazide hemihydrate
• Authors of publication: Singh, N. K.; Singh, Mamata; Srivastava, Ajay K.; Shrivastav, Anuraag; Sharma, R. K.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: o4895 - o4895
• a: 13.4864 ± 0.0002 Å
• b: 24.6003 ± 0.0006 Å
• c: 8.8726 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2943.66 ± 0.11 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.0636
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.1084
• Weighted residual factors for all reflections included in the refinement: 0.1182
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes