Information card for entry 2228797

Structure parameters

• Chemical name: <i>rac</i>-Diethyl 6-hydroxy-4-[(2-hydroxyethyl)amino]-6-methyl-2-phenylcyclohex-3-ene-1,3- dicarboxylate
• Formula: C21 H29 N O6
• Calculated formula: C21 H29 N O6
• SMILES: OCCNC1=C(C(=O)OCC)[C@@H]([C@H]([C@@](C1)(C)O)C(=O)OCC)c1ccccc1.OCCNC1=C(C(=O)OCC)[C@H]([C@@H]([C@](C1)(C)O)C(=O)OCC)c1ccccc1
• Title of publication: <i>rac</i>-Diethyl 6-hydroxy-4-[(2-hydroxyethyl)amino]-6-methyl-2-phenylcyclohex-3-ene-1,3-dicarboxylate
• Authors of publication: Maharramov, Abel M.; Ismiyev, Arif I.; Rashidov, Bahruz A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 1
• Pages of publication: o187
• a: 41.078 ± 0.014 Å
• b: 5.94 ± 0.002 Å
• c: 18.683 ± 0.006 Å
• α: 90°
• β: 113.581 ± 0.013°
• γ: 90°
• Cell volume: 4178 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0802
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.1252
• Weighted residual factors for all reflections included in the refinement: 0.1429
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes