Crystallography Open Database

Information card for entry 2006981

2006980 << 2006981 >> 2006982

Preview

Coordinates	2006981.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	(S),(E)-5-Methoxycarbonyl-3-triphenylmethylaminohex-4-en-4-olide
Formula	C27 H25 N O4
Calculated formula	C27 H26 N O4
SMILES	C1(=O)CC(/C(=C(C)/C(=O)OC)O1)NC(c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	(<i>S</i>),(<i>E</i>)-5-Methoxycarbonyl-3-triphenylmethylaminohex-4-en-4-olide
Authors of publication	Nastopoulos, Vassilios; Athanassopoulos, Constantinos; Papaioannou, Dionissios; Francis, George W.; Kavounis, Constantin; (S),(E)-5-Methoxycarbonyl-3-triphenylmethylaminohex-4-en-4-olide
Journal of publication	Acta Crystallographica Section C
Year of publication	1998
Journal volume	54
Journal issue	2
Pages of publication	267 - 269
a	10.88 ± 0.004 Å
b	8.875 ± 0.003 Å
c	11.845 ± 0.005 Å
α	90°
β	100.89 ± 0.06°
γ	90°
Cell volume	1123.2 ± 0.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.084
Residual factor for significantly intense reflections	0.061
Weighted residual factors for all reflections	0.158
Weighted residual factors for all reflections included in the refinement	0.142
Goodness-of-fit parameter for all reflections	1.079
Goodness-of-fit parameter for all reflections included in the refinement	1.153
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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