Information card for entry 4023174

Structure parameters

• Formula: C31 H35 Fe N O5
• Calculated formula: C31 H35 Fe N O5
• SMILES: [Fe]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]6[cH]7[c]81C[NH+]1CC[C@H]1C(O)(c1ccccc1)c1ccccc1.[O-]C(=O)C.O=C(O)C
• Title of publication: Evaluation of Enantiopure N-(Ferrocenylmethyl)azetidin-2-yl(diphenyl)methanol for Catalytic Asymmetric Addition of Organozinc Reagents to Aldehydes
• Authors of publication: Min-Can Wang; Qing-Jian Zhang; Wen-Xian Zhao; Xiao-Dan Wang; Xue Ding; Tao-Tao Jing; Mao-Ping Song
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 168 - 176
• a: 7.495 ± 0.0015 Å
• b: 8.1766 ± 0.0016 Å
• c: 12.237 ± 0.002 Å
• α: 97.02 ± 0.03°
• β: 98.63 ± 0.03°
• γ: 109.63 ± 0.03°
• Cell volume: 686.3 ± 0.2 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0381
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0797
• Weighted residual factors for all reflections included in the refinement: 0.0824
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No