Crystallography Open Database

Information card for entry 4038049

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Structure parameters

Formula	C7 H10 N2 O4
Calculated formula	C7 H10 N2 O4
SMILES	CC(=O)N1NC(=O)C[C@H]1C(=O)OC
Title of publication	δ-Azaproline and its oxidized variants.
Authors of publication	Elbatrawi, Yassin M.; Pedretty, Kyle P.; Giddings, Nicole; Woodcock, H. Lee; Del Valle, Juan R.
Journal of publication	The Journal of organic chemistry
Year of publication	2020
a	4.8637 ± 0.0001 Å
b	11.1251 ± 0.0003 Å
c	15.4131 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	833.99 ± 0.04 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100.02 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0286
Residual factor for significantly intense reflections	0.0274
Weighted residual factors for significantly intense reflections	0.0634
Weighted residual factors for all reflections included in the refinement	0.0641
Goodness-of-fit parameter for all reflections included in the refinement	1.079
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4038049.cif
249212	2020-03-10	cif/ Adding structures of 4038049 via cif-deposit CGI script.	4038049.cif