Crystallography Open Database

Information card for entry 2242677

Preview

Structure parameters

Chemical name	(3a<i>R</i>,7a<i>S</i>)-2-(2,6-Dioxopiperidin-3-yl)hexahydro-1<i>H</i>-isoindole-1,3(2<i>H</i>)-dione
Formula	C13 H16 N2 O4
Calculated formula	C13 H16 N2 O4
SMILES	O=C1N(C(=O)[C@H]2[C@@H]1CCCC2)[C@@H]1C(=O)NC(=O)CC1.O=C1N(C(=O)[C@@H]2[C@H]1CCCC2)[C@H]1C(=O)NC(=O)CC1
Title of publication	Crystal structure of the thalidomide analog (3a<i>R</i>,7a<i>S</i>)-2-(2,6-dioxopiperidin-3-yl)hexahydro-1<i>H</i>-isoindole-1,3(2<i>H</i>)-dione
Authors of publication	Hijji, Yousef; Benjamin, Ellis; Jasinski, Jerry P.; Butcher, Ray J.
Journal of publication	Acta Crystallographica Section E
Year of publication	2018
Journal volume	74
Journal issue	11
Pages of publication	1595 - 1598
a	11.4519 ± 0.0003 Å
b	9.237 ± 0.0003 Å
c	11.8727 ± 0.0004 Å
α	90°
β	90.475 ± 0.003°
γ	90°
Cell volume	1255.87 ± 0.07 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 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	0.0674
Residual factor for significantly intense reflections	0.0663
Weighted residual factors for significantly intense reflections	0.2053
Weighted residual factors for all reflections included in the refinement	0.2076
Goodness-of-fit parameter for all reflections included in the refinement	1.187
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
211493 (current)	2018-10-17	cif/ hkl/ Adding structures of 2242677 via cif-deposit CGI script.	2242677.cif 2242677.hkl