Crystallography Open Database

Information card for entry 4026559

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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

Version history

Revision	Date	Message	Files
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4026559.cif
178444	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/65.	4026559.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4026559.cif
39464	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4026559 via cif-deposit CGI script.	4026559.cif