Crystallography Open Database

Information card for entry 2206823

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Preview

Coordinates	2206823.cif
Original IUCr paper	HTML

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 Å³
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 F_obs	No

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