Crystallography Open Database

Information card for entry 7052117

Preview

Structure parameters

Common name	mar147
Formula	C12 H14 F3 N O5
Calculated formula	C12 H14 F3 N O5
SMILES	N(C(=O)C(F)(F)F)C1(C(=CC(=O)CC1)OCC)C(=O)OC
Title of publication	Mechanistic study of the ring-size modulation in Michael?Dieckmann type reactions of 2-acylaminoacrylates with ketene diethyl acetal
Authors of publication	Alberto Avenoza; Jesús H. Busto; Noelia Canal; José I. García; Gonzalo Jiménez-Osés; Jesús M. Peregrina; Marta Pérez-Fernández
Journal of publication	New Journal of Chemistry
Year of publication	2007
Journal volume	31
Journal issue	2
Pages of publication	224
a	8.3685 ± 0.0002 Å
b	9.1253 ± 0.0002 Å
c	9.7248 ± 0.0003 Å
α	69.2894 ± 0.001°
β	82.1053 ± 0.001°
γ	77.1832 ± 0.0014°
Cell volume	675.92 ± 0.03 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0542
Residual factor for significantly intense reflections	0.0385
Weighted residual factors for significantly intense reflections	0.09
Weighted residual factors for all reflections included in the refinement	0.0979
Goodness-of-fit parameter for all reflections included in the refinement	1.045
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7052117.html