Crystallography Open Database

Information card for entry 7245872

Preview

Coordinates	7245872.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1-(2-(1<i>H</i>-indol-3-yl)ethyl)-4-benzyl-3-hydroxy-3,6- diphenylpiperazine-2,5-dione
Formula	C33 H29 N3 O3
Calculated formula	C33 H29 N3 O3
SMILES	O=C1N(CCc2c3ccccc3[nH]c2)[C@@H](C(=O)N([C@@]1(O)c1ccccc1)Cc1ccccc1)c1ccccc1.O=C1N(CCc2c3ccccc3[nH]c2)[C@H](C(=O)N([C@]1(O)c1ccccc1)Cc1ccccc1)c1ccccc1
Title of publication	An intramolecular hydrogen bond-promoted “green” Ugi cascade reaction for the synthesis of 2,5-diketopiperazines with anticancer activity
Authors of publication	Li, Jie; Huang, Jiu Hong; Wang, Jing Ya; Xu, Zhi Gang; Chen, Zhong Zhu; Lei, Jie
Journal of publication	RSC Advances
Year of publication	2022
Journal volume	12
Journal issue	51
Pages of publication	33175 - 33179
a	7.1229 ± 0.0008 Å
b	12.8851 ± 0.0013 Å
c	15.0472 ± 0.0015 Å
α	92.354 ± 0.002°
β	103.338 ± 0.002°
γ	91.502 ± 0.002°
Cell volume	1341.7 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0466
Residual factor for significantly intense reflections	0.0364
Weighted residual factors for significantly intense reflections	0.1009
Weighted residual factors for all reflections included in the refinement	0.1074
Goodness-of-fit parameter for all reflections included in the refinement	0.964
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
279453 (current)	2022-11-22	cif/ Adding structures of 7245872 via cif-deposit CGI script.	7245872.cif