Information card for entry 4026495

Structure parameters

• Formula: C20 H21 N O6
• Calculated formula: C20 H21 N O6
• SMILES: c1(cc2OCOc2cc1C(=O)OC)C1=C[C@H](C[C@H]2[C@@H]1OC(O2)(C)C)CC#N
• 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: 9.7236 ± 0.0002 Å
• b: 13.2103 ± 0.0002 Å
• c: 14.0965 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1810.72 ± 0.05 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 4
• 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: 0.0387
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for all reflections: 0.0873
• Weighted residual factors for significantly intense reflections: 0.0844
• Weighted residual factors for all reflections included in the refinement: 0.0873
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No