Information card for entry 7153507

Structure parameters

• Common name: Bis((1R,2S,5R)-2-isopropyl-5-methylcyclohexyl) 4-(3,4- dimethoxyphenyl)–2,6-dimethyl-1,4-di-hydropyridine-3,5-dicarboxylate
• Chemical name: Bis((1R,2S,5R)-2-isopropyl-5-methylcyclohexyl) 4-(3,4-dimethoxyphenyl)- -2,6-dimethyl-1,4-di-hydropyridine-3,5-dicarboxylate
• Formula: C37 H55 N O6
• Calculated formula: C37 H55 N O6
• SMILES: N1C(=C(C(C(=C1C)C(=O)O[C@H]1[C@@H](CC[C@H](C1)C)C(C)C)c1cc(OC)c(OC)cc1)C(=O)O[C@H]1[C@@H](CC[C@H](C1)C)C(C)C)C
• Title of publication: Synthesis, structural and conformational properties, and gas phase reactivity of 1,4-dihydropyridine ester and ketone derivatives.
• Authors of publication: Giorgi, Gianluca; Adamo, Mauro F. A.; Ponticelli, Fabio; Ventura, Antonio
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2010
• Journal volume: 8
• Journal issue: 23
• Pages of publication: 5339 - 5344
• a: 9.128 ± 0.004 Å
• b: 24.191 ± 0.002 Å
• c: 16.035 ± 0.006 Å
• α: 90°
• β: 90.21 ± 0.05°
• γ: 90°
• Cell volume: 3541 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0698
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.0903
• Weighted residual factors for all reflections included in the refinement: 0.1026
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No