Information card for entry 1503323

Structure parameters

• Formula: C37 H31 Fe N2 P S
• Calculated formula: C37 H31 Fe N2 P S
• SMILES: [Fe]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]8[c]7(P(c2ccccc2)c2ccccc2)[c]6([cH]51)[C@H](n1c2ccccc2nc1Sc1ccccc1)C
• Title of publication: New chiral ferrocenyl P,S-ligands for highly diastereo-/enantioselective catalytic [3 + 2] cycloaddition of azomethine ylides with cyclic and acyclic enones.
• Authors of publication: Zhang, Cheng; Yu, Sai-Bo; Hu, Xiang-Ping; Wang, Dao-Yong; Zheng, Zhuo
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 23
• Pages of publication: 5542 - 5545
• a: 11.9314 ± 0.0004 Å
• b: 14.6278 ± 0.0005 Å
• c: 17.7556 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3098.89 ± 0.19 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0466
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0753
• Weighted residual factors for all reflections included in the refinement: 0.0796
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No