Information card for entry 4034049

Structure parameters

• Formula: C23 H19 F3 Fe N4 O3
• Calculated formula: C23 H19 F3 Fe N4 O3
• SMILES: [Fe]12345678([c]9([cH]4[cH]3[cH]2[cH]19)[C@@H]1C[C@@H](n2nnc3c2cccc3)OC(=O)[C@H]1NC(=O)C(F)(F)F)[cH]1[cH]5[cH]6[cH]7[cH]81
• Title of publication: <i>N</i>-TFA-Gly-Bt-Based Stereoselective Synthesis of Substituted 3-Amino Tetrahydro-2<i>H</i>-pyran-2-ones via an Organocatalyzed Cascade Process.
• Authors of publication: Han, Liuqing; Li, Ke; Xu, Haitong; Mei, Tao; Sun, Yali; Qu, Jingping; Song, Yuming
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 16
• Pages of publication: 10526 - 10534
• a: 20.807 ± 0.005 Å
• b: 10.896 ± 0.003 Å
• c: 10.885 ± 0.003 Å
• α: 90°
• β: 100.437 ± 0.005°
• γ: 90°
• Cell volume: 2426.9 ± 1.1 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.062
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for significantly intense reflections: 0.1383
• Weighted residual factors for all reflections included in the refinement: 0.1424
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No