Crystallography Open Database

Information card for entry 4032375

Preview

Structure parameters

Formula	C14 H19 N3 O2
Calculated formula	C14 H19 N3 O2
SMILES	C1(=O)N(C)NC(=O)[C@H](Cc2ccccc2)N1CCC
Title of publication	Comparative Study of the Synthesis and Structural and Physicochemical Properties of Diketopiperazines vs Aza-diketopiperazines.
Authors of publication	Regenass, Pierre; Bosc, Damien; Riché, Stéphanie; Gizzi, Patrick; Hibert, Marcel; Karmazin, Lydia; Ganesan, A.; Bonnet, Dominique
Journal of publication	The Journal of organic chemistry
Year of publication	2017
a	8.1197 ± 0.0002 Å
b	9.1768 ± 0.0003 Å
c	18.1454 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	1352.07 ± 0.07 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 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	0.0457
Residual factor for significantly intense reflections	0.0363
Weighted residual factors for significantly intense reflections	0.0813
Weighted residual factors for all reflections included in the refinement	0.0851
Goodness-of-fit parameter for all reflections included in the refinement	1.097
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
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.	4032375.cif
194133	2017-03-10	cif/ Adding structures of 4032375 via cif-deposit CGI script.	4032375.cif