Information card for entry 4026493

Structure parameters

• Formula: C23.315 H30.345 N4.157 O15.93
• Calculated formula: C23.315 H27 N4.1575 O15.935
• SMILES: O1c2cc3[C@H]4[C@@H](OC(=O)c3cc2OC1)[C@@H](O)C[C@@H]1CC[NH+]([C@H]41)C.[O-]c1c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O.O.O.O.O.N#CC
• Title of publication: A Chemoenzymatic Total Synthesis of (+)-Clividine
• Authors of publication: Lorenzo V. White; Brett D. Schwartz; Martin G. Banwell; Anthony C. Willis
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 6250 - 6257
• a: 8.659 ± 0.0002 Å
• b: 35.4747 ± 0.0009 Å
• c: 9.0925 ± 0.0002 Å
• α: 90°
• β: 101.107 ± 0.0012°
• γ: 90°
• Cell volume: 2740.68 ± 0.11 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 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: 0.0704
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for all reflections: 0.1098
• Weighted residual factors for significantly intense reflections: 0.1006
• Weighted residual factors for all reflections included in the refinement: 0.1098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No