Information card for entry 7223937

Structure parameters

• Formula: C25 H20 N2 O2 S
• Calculated formula: C25 H20 N2 O2 S
• SMILES: S1c2n(C)c3ccccc3c2[C@@H](c2ccccc2)[C@@H](NC(=O)c2ccccc2)C1=O.S1c2n(C)c3ccccc3c2[C@H](c2ccccc2)[C@H](NC(=O)c2ccccc2)C1=O
• Title of publication: Organocatalyzed enantioselective [3+3] annulation for the direct synthesis of conformationally constrained cyclic tryptophan derivatives
• Authors of publication: Wu, Lulu; Zheng, Yin; Wang, Youming; ZHOU, Zhenghong
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 19.897 ± 0.004 Å
• b: 12.667 ± 0.003 Å
• c: 8.4207 ± 0.0017 Å
• α: 90°
• β: 108.18 ± 0.03°
• γ: 90°
• Cell volume: 2016.4 ± 0.8 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0405
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0692
• Weighted residual factors for all reflections included in the refinement: 0.0722
• Goodness-of-fit parameter for all reflections included in the refinement: 0.971
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No