Information card for entry 4032747

Structure parameters

• Formula: C31 H32 N2 O6 S2
• Calculated formula: C31 H32 N2 O6 S2
• SMILES: S(=O)(=O)(n1cc2C[C@@H](N(S(=O)(=O)c3ccc(cc3)C)C)[C@@H](c3cccc1c23)/C=C(C)/C(=O)OC)c1ccc(cc1)C.S(=O)(=O)(n1cc2C[C@H](N(S(=O)(=O)c3ccc(cc3)C)C)[C@H](c3cccc1c23)/C=C(C)/C(=O)OC)c1ccc(cc1)C
• Title of publication: Total Synthesis of (-)-Chanoclavine I and an Oxygen-Substituted Ergoline Derivative.
• Authors of publication: Lu, Jia-Tian; Shi, Zi-Fa; Cao, Xiao-Ping
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 15
• Pages of publication: 7774 - 7782
• a: 20.918 ± 0.002 Å
• b: 6.0208 ± 0.0006 Å
• c: 25.025 ± 0.002 Å
• α: 90°
• β: 111.139 ± 0.01°
• γ: 90°
• Cell volume: 2939.6 ± 0.5 ų
• Cell temperature: 290 ± 0.4 K
• Ambient diffraction temperature: 290 ± 0.4 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: 0.1187
• Residual factor for significantly intense reflections: 0.0598
• Weighted residual factors for significantly intense reflections: 0.1127
• Weighted residual factors for all reflections included in the refinement: 0.1476
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No