Information card for entry 1504944

Structure parameters

• Formula: C34 H34 N4 O6 S2
• Calculated formula: C34 H34 N4 O6 S2
• SMILES: n12c(=O)c(ccc1[C@@H]1C[C@H](C2)CN1S(=O)(=O)c1c2cccc(c2ccc1)N(C)C)OS(=O)(=O)c1c2cccc(c2ccc1)N(C)C.n12c(=O)c(ccc1[C@H]1C[C@@H](C2)CN1S(=O)(=O)c1c2cccc(c2ccc1)N(C)C)OS(=O)(=O)c1c2cccc(c2ccc1)N(C)C
• Title of publication: First total synthesis of (+/-)-3-hydroxy-11-norcytisine: structure confirmation and biological characterization.
• Authors of publication: Yohannes, Daniel; Hansen, Camilla P.; Akireddy, Srinivasa Rao; Hauser, Terry A.; Kiser, Melanie N.; Gurnon, Nicholas J.; Day, Cynthia S.; Bhatti, Balwinder; Caldwell, William S.
• Journal of publication: Organic letters
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 23
• Pages of publication: 5353 - 5356
• a: 6.9334 ± 0.0015 Å
• b: 22.473 ± 0.005 Å
• c: 20.118 ± 0.004 Å
• α: 90°
• β: 96.409 ± 0.004°
• γ: 90°
• Cell volume: 3115.1 ± 1.1 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0972
• Residual factor for significantly intense reflections: 0.0576
• Weighted residual factors for significantly intense reflections: 0.1237
• Weighted residual factors for all reflections included in the refinement: 0.1404
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No