Crystallography Open Database

Information card for entry 4038048

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Structure parameters

Formula	C15 H17 N3 O4
Calculated formula	C15 H17 N3 O4
SMILES	c1ccccc1COC(=O)CNC(=O)[C@@H]1C/C=N/N1C(=O)C
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	12.2123 ± 0.0005 Å
b	24.8626 ± 0.001 Å
c	4.7975 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	1456.66 ± 0.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100.03 K
Number of distinct elements	4
Space group number	18
Hermann-Mauguin space group symbol	P 21 21 2
Hall space group symbol	P 2 2ab
Residual factor for all reflections	0.0563
Residual factor for significantly intense reflections	0.043
Weighted residual factors for significantly intense reflections	0.0959
Weighted residual factors for all reflections included in the refinement	0.1021
Goodness-of-fit parameter for all reflections included in the refinement	1.056
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.	4038048.cif
249211	2020-03-10	cif/ Adding structures of 4038048 via cif-deposit CGI script.	4038048.cif