Crystallography Open Database

Information card for entry 4026559

Preview

Coordinates	4026559.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H17 N O7
Calculated formula	C14 H17 N O7
SMILES	O1[C@@](N2C(=O)[C@@]3(C[C@]2(C1)C(=O)OC)C(=O)OCC3)(C)C(=O)C
Title of publication	A Domino Michael/Dieckmann Process as an Entry to α-(Hydroxymethyl)glutamic Acid
Authors of publication	Carlos Aydillo; Gonzalo Jiménez-Osés; Alberto Avenoza; Jesús H. Busto; Jesús M. Peregrina; María M. Zurbano
Journal of publication	Journal of Organic Chemistry
Year of publication	2011
Journal volume	76
Pages of publication	6990 - 6996
a	13.7926 ± 0.0005 Å
b	8.9256 ± 0.0003 Å
c	14.0637 ± 0.0004 Å
α	90°
β	119.333 ± 0.002°
γ	90°
Cell volume	1509.36 ± 0.09 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	0.0889
Residual factor for significantly intense reflections	0.0484
Weighted residual factors for significantly intense reflections	0.0994
Weighted residual factors for all reflections included in the refinement	0.116
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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/4026559.html