Information card for entry 2006618

Structure parameters

• Formula: C22 H33 N O3
• Calculated formula: C22 H33 N O3
• SMILES: O1CCN([C@@H]([C@@H]2[C@@H](CC[C@@H](C2=O)C(C)C)C)c2cc(OC)ccc2)CC1
• Title of publication: (1<i>R</i>,2<i>S</i>,4<i>S</i>,11<i>S</i>)-4-Isopropyl-1-methyl-2-(α-<i>N</i>-morpholino-3-methoxybenzyl)cyclohexan-3-one
• Authors of publication: Ertan, Mevlût; Yeşi̇lada, Akgül; Tozkoparan, Birsen; Tarimci, Çeli̇k; Krebs, Bernt; Läge, Mechtild
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 10
• Pages of publication: 1466 - 1468
• a: 8.493 ± 0.001 Å
• b: 11.253 ± 0.002 Å
• c: 11.368 ± 0.002 Å
• α: 90°
• β: 108.46 ± 0.02°
• γ: 90°
• Cell volume: 1030.6 ± 0.3 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0367
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for all reflections: 0.0704
• Weighted residual factors for significantly intense reflections: 0.0686
• Goodness-of-fit parameter for significantly intense reflections: 0.943
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No