Crystallography Open Database

Information card for entry 1519550

1519549 << 1519550 >> 1519551

Preview

Coordinates	1519550.cif

Structure parameters

Formula	C20 H22 N2 O2
Calculated formula	C20 H22 N2 O2
SMILES	C1(=O)[C@@H](Cc2ccccc2)N(C(=O)[C@@H](Cc2ccccc2)N1C)C.C1(=O)[C@H](Cc2ccccc2)N(C(=O)[C@H](Cc2ccccc2)N1C)C
Title of publication	3,6-dibenzyl-1,4-dimethylpiperazine-2,5-dione
Authors of publication	Croft, Anna K.; Foley, Mark K.; Horton, Peter N.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2003
Pages of publication	877
a	15.2187 ± 0.0013 Å
b	14.3684 ± 0.001 Å
c	7.688 ± 0.0006 Å
α	90°
β	100.254 ± 0.004°
γ	90°
Cell volume	1654.3 ± 0.2 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 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	0.1231
Residual factor for significantly intense reflections	0.0519
Weighted residual factors for significantly intense reflections	0.0974
Weighted residual factors for all reflections included in the refinement	0.1187
Goodness-of-fit parameter for all reflections included in the refinement	0.991
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
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	1519550.cif
136151	2015-05-13	cif/ Adding structures of 1519550 via cif-deposit CGI script.	1519550.cif