Information card for entry 2206823

Structure parameters

• Common name: (S)-3-[(1-Ethoxycarbonyl-2-phenylethyl)amino]-1-ferrocenylbut-2-en-1-one
• Chemical name: (S)-ethyl 2-[1-(1-ferrocenylcarbonyl)prop-1-en-2-ylamino]-3-phenylpropionate
• Formula: C25 H27 Fe N O3
• Calculated formula: C25 H27 Fe N O3
• SMILES: [Fe]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]8[c]7(C(=O)C=C(N[C@H](C(=O)OCC)Cc2ccccc2)C)[cH]6[cH]51
• Title of publication: (<i>S</i>)-3-[(1-Ethoxycarbonyl-2-phenylethyl)amino]-1-ferrocenylbut-2-en-1-one
• Authors of publication: Yao-Cheng Shi; Chun-Xia Sui; Jin-Juan Wu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 9
• Pages of publication: m1878 - m1879
• a: 10.029 ± 0.002 Å
• b: 7.486 ± 0.0015 Å
• c: 15.608 ± 0.003 Å
• α: 90°
• β: 100.26 ± 0.03°
• γ: 90°
• Cell volume: 1153.1 ± 0.4 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.074
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.109
• Weighted residual factors for all reflections included in the refinement: 0.121
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No