Crystallography Open Database

Information card for entry 2020943

2020942 << 2020943 >> 2020944

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Structure parameters

Chemical name	(3<i>RS</i>)-4-(2-Allyl-3,5-dimethylphenyl)-1-benzyl-3-phenylpiperazine-2,5-dione
Formula	C28 H28 N2 O2
Calculated formula	C28 H28 N2 O2
Title of publication	A versatile synthesis of cyclic dipeptides using the stepwise construction of the piperazine-2,5-dione ring from simple precursors: synthetic sequence and the structure of a representative product, (3<i>RS</i>)-4-(2-allyl-3,5-dimethylphenyl)-1-benzyl-3-phenylpiperazine-2,5-dione
Authors of publication	Acosta Quintero, Lina M.; Palma, Alirio; Cobo, Justo; Glidewell, Christopher
Journal of publication	Acta Crystallographica Section C
Year of publication	2018
Journal volume	74
Journal issue	2
a	23.3641 ± 0.0008 Å
b	10.0825 ± 0.0003 Å
c	21.4524 ± 0.0007 Å
α	90°
β	115.885 ± 0.001°
γ	90°
Cell volume	4546.5 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0787
Residual factor for significantly intense reflections	0.049
Weighted residual factors for significantly intense reflections	0.1034
Weighted residual factors for all reflections included in the refinement	0.1173
Goodness-of-fit parameter for all reflections included in the refinement	1.036
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	Yes

Version history

Revision	Date	Message	Files
301801 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/02 Each referenced PubChem compound corresponds to the full crystal structure.	2020943.cif 2020943.hkl
205353	2018-01-18	cif/ hkl/ Adding structures of 2020943 via cif-deposit CGI script.	2020943.cif 2020943.hkl