Information card for entry 2240689

Structure parameters

• Chemical name: 1-{3-Acetyl-2-(4-chlorophenyl)-6-hydroxy-4-[(2-hydroxypropyl)amino]-6-methylcyclohex-3-en-1-yl}ethanone
• Formula: C20 H26 Cl N O4
• Calculated formula: C20 H26 Cl N O4
• SMILES: Clc1ccc([C@@H]2[C@H]([C@@](O)(CC(=C2C(=O)C)NC[C@H](O)C)C)C(=O)C)cc1
• Title of publication: Crystal structure of 1-{3-acetyl-2-(4-chlorophenyl)-6-hydroxy-4-[(2-hydroxypropyl)amino]-6-methylcyclohex-3-en-1-yl}ethanone
• Authors of publication: Mohamed, Shaaban K.; Mague, Joel T.; Akkurt, Mehmet; Abdelhamid, Antar A.; Albayati, Mustafa R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 5
• Pages of publication: o369 - o370
• a: 5.549 ± 0.0002 Å
• b: 8.7759 ± 0.0003 Å
• c: 19.4428 ± 0.0006 Å
• α: 90°
• β: 92.815 ± 0.002°
• γ: 90°
• Cell volume: 945.67 ± 0.06 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.068
• Residual factor for significantly intense reflections: 0.0589
• Weighted residual factors for significantly intense reflections: 0.1398
• Weighted residual factors for all reflections included in the refinement: 0.1443
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes