Information card for entry 2008842

Structure parameters

• Chemical name: 2-(4-isobutyryloxymethyl-2,6-dichlorophenylimino)-1,3-diisobutyrylimidazolidine
• Formula: C22 H29 Cl2 N3 O4
• Calculated formula: C22 H29 Cl2 N3 O4
• SMILES: Clc1c(/N=C2N(CCN/2C(=O)C(C)C)C(=O)C(C)C)c(Cl)cc(c1)COC(=O)C(C)C
• Title of publication: Substituted clonidine derivatives. III. 3,5-Dichloro-4-(imidazolidin-2-ylideneamino)benzyl alcohol and 3,5-dichloro-4-(1,3-diisobutyrylimidazolidin-2-ylideneamino)benzyl isobutyrate
• Authors of publication: E. M. Elssfah; K. Chinnakali; H.-K. Fun; I. W. Mathison; E. K. Gan; M. Zubaid; T. W. Sam; K. S. Khoo
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 8
• Pages of publication: IUC9900086
• a: 12.0244 ± 0.0001 Å
• b: 21.8128 ± 0.0001 Å
• c: 9.5663 ± 0.0001 Å
• α: 90°
• β: 101.403 ± 0.001°
• γ: 90°
• Cell volume: 2459.58 ± 0.04 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: 0.126
• Residual factor for significantly intense reflections: 0.075
• Weighted residual factors for all reflections included in the refinement: 0.233
• Goodness-of-fit parameter for all reflections included in the refinement: 0.97
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No