Information card for entry 1508915

Structure parameters

• Formula: C38 H44 N2 O8 S
• Calculated formula: C38 H44 N2 O8 S
• SMILES: c12cc(ccc1c1CCN3C[C@@H]4C[C@@H]([C@H]([C@@H]([C@@H]4C[C@H]3c1n2S(=O)(=O)c1ccc(cc1)C)C(=O)OC)OC)OCc1ccc(cc1)OC)OC
• Title of publication: Enantioselective total synthesis of (+)-reserpine.
• Authors of publication: Rajapaksa, Naomi S.; McGowan, Meredeth A.; Rienzo, Matthew; Jacobsen, Eric N.
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 3
• Pages of publication: 706 - 709
• a: 10.54 ± 0.0009 Å
• b: 13.2962 ± 0.0012 Å
• c: 13.7619 ± 0.0013 Å
• α: 71.577 ± 0.002°
• β: 89.697 ± 0.002°
• γ: 69.957 ± 0.002°
• Cell volume: 1707.4 ± 0.3 ų
• Cell temperature: 15 ± 2 K
• Ambient diffraction temperature: 15 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0571
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.0954
• Weighted residual factors for all reflections included in the refinement: 0.1015
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.41328 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No