Information card for entry 1545110

Structure parameters

• Formula: C27 H29 N2 O4 S
• Calculated formula: C27 H29 N2 O4 S
• SMILES: [C@@H]12Cc3cn(c4cccc(c34)C1=C[C@@H]1CN2S(=O)(=O)c2c(C1)cc(cc2)C)C(=O)OC(C)(C)C.[C@H]12Cc3cn(c4cccc(c34)C1=C[C@H]1CN2S(=O)(=O)c2c(C1)cc(cc2)C)C(=O)OC(C)(C)C
• Title of publication: Total Syntheses of (-)-Hibiscone C and Lysergine: A Cyclization/Fragmentation Strategy.
• Authors of publication: Lu, Yandong; Yuan, Haosen; Zhou, Shijie; Luo, Tuoping
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 3
• Pages of publication: 620 - 623
• a: 9.7966 ± 0.0006 Å
• b: 10.1428 ± 0.0007 Å
• c: 13.7518 ± 0.001 Å
• α: 106.645 ± 0.006°
• β: 99.595 ± 0.006°
• γ: 109.141 ± 0.006°
• Cell volume: 1184.44 ± 0.17 ų
• Cell temperature: 180.01 ± 0.1 K
• Ambient diffraction temperature: 180.01 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1056
• Residual factor for significantly intense reflections: 0.0686
• Weighted residual factors for significantly intense reflections: 0.1773
• Weighted residual factors for all reflections included in the refinement: 0.2132
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No