Information card for entry 2226796

Structure parameters

• Chemical name: <i>N</i>'-[(2-<i>n</i>-Butyl-4-chloro-1<i>H</i>-imidazol-5- yl)methylidene]adamantane-1-carbohydrazide sesquihydrate ethanol hemisolvate
• Formula: C20 H33 Cl N4 O3
• Calculated formula: C20 H33 Cl N4 O3
• SMILES: Clc1nc([nH]c1/C=N/NC(=O)C12CC3CC(CC(C3)C2)C1)CCCC.OCC.O.O
• Title of publication: <i>N</i>'-[(2-<i>n</i>-Butyl-4-chloro-1<i>H</i>-imidazol-5-yl)methylidene]adamantane-1-carbohydrazide sesquihydrate ethanol hemisolvate
• Authors of publication: Al-Tamimi, Abdul-Malek S.; Bari, Ahmed; Al-Omar, Mohamed A.; El-Emam, Ali A.; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 8
• Pages of publication: o2131
• a: 7.9867 ± 0.0006 Å
• b: 16.8478 ± 0.0013 Å
• c: 16.9656 ± 0.0013 Å
• α: 97.341 ± 0.001°
• β: 100.376 ± 0.001°
• γ: 97.505 ± 0.001°
• Cell volume: 2199.3 ± 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: 0.0632
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.1013
• Weighted residual factors for all reflections included in the refinement: 0.1127
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes