Information card for entry 4026492

Structure parameters

• Formula: C19 H21 N O9
• Calculated formula: C19 H21 N O9
• SMILES: [NH+]1(CC[C@H]2C[C@@H]([C@H]3[C@H]([C@@H]12)c1cc2OCOc2cc1C(=O)O3)O)C.C(=O)(C(=O)O)[O-]
• 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: 7.8532 ± 0.0004 Å
• b: 7.8328 ± 0.0004 Å
• c: 15.11 ± 0.0008 Å
• α: 90°
• β: 93.534 ± 0.003°
• γ: 90°
• Cell volume: 927.69 ± 0.08 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: 0.0386
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for all reflections: 0.0863
• Weighted residual factors for significantly intense reflections: 0.083
• Weighted residual factors for all reflections included in the refinement: 0.0863
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0314
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No