Information card for entry 7155291

Structure parameters

• Chemical name: Amine Ester
• Formula: C25 H28 N2 O5 S
• Calculated formula: C25 H28 N2 O5 S
• SMILES: S(=O)(=O)(n1c2[C@H]3N(CCC[C@]3(O)CC(=O)OC)CCc2c2ccccc12)c1ccc(cc1)C
• Title of publication: Stereoselective synthesis of (-)-desethyleburnamonine, (-)-vindeburnol and (-)-3-epitacamonine: observation of a substrate dependent diastereoselectivity reversal of an aldol reaction.
• Authors of publication: Mondal, Pravat; Argade, Narshinha P.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 44
• Pages of publication: 10394 - 10406
• a: 9.0934 ± 0.0004 Å
• b: 10.9932 ± 0.0004 Å
• c: 25.0614 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2505.3 ± 0.2 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0609
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.128
• Weighted residual factors for all reflections included in the refinement: 0.1401
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No