Information card for entry 7228847

Structure parameters

• Formula: C28 H27 N O6 S
• Calculated formula: C28 H27 N O6 S
• SMILES: S(=O)(=O)(N1[C@@]2([C@]([C@H](O)c3cc(ccc13)C)(C2)C(=O)c1ccccc1)C(=O)OCC)c1ccc(cc1)C.S(=O)(=O)(N1[C@]2([C@@]([C@@H](O)c3cc(ccc13)C)(C2)C(=O)c1ccccc1)C(=O)OCC)c1ccc(cc1)C
• Title of publication: Direct stereoselective construction of cyclopropane α-amino acid with contiguous quaternary centers via [4 + 2] annulation reaction
• Authors of publication: Hu, Jun-Hao; Xu, Yun-Chao; Liu, Dan-Dan; Sun, Bing; Yi, Ying; Zhang, Fang-Lin
• Journal of publication: RSC Adv.
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 60
• Pages of publication: 38077
• a: 9.895 ± 0.003 Å
• b: 10.405 ± 0.003 Å
• c: 13.082 ± 0.004 Å
• α: 95.13 ± 0.006°
• β: 109.149 ± 0.005°
• γ: 93.123 ± 0.005°
• Cell volume: 1262.2 ± 0.7 ų
• Cell temperature: 170 K
• Ambient diffraction temperature: 170 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: 0.0463
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.1083
• Weighted residual factors for all reflections included in the refinement: 0.1125
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No