Crystallography Open Database

Information card for entry 4027093

Preview

Coordinates	4027093.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	08001
Formula	C32 H68 N2 O11
Calculated formula	C32 H68 N2 O11
SMILES	O[C@H]1CN(C[C@@H](O)[C@@H](O)C(O)[C@@H]1O)CCCCCCCCC.O[C@H]1CN(C[C@@H](O)[C@@H](O)C(O)[C@@H]1O)CCCCCCCCC.O
Title of publication	Synthesis and Evaluation of Eight- and Four-Membered Iminosugar Analogues as Inhibitors of Testicular Ceramide-Specific Glucosyltransferase, Testicular β-Glucosidase 2, and Other Glycosidases
Authors of publication	Jae Chul Lee; Subhashree Francis; Dinah Dutta; Vijayalaxmi Gupta; Yan Yang; Jin-Yi Zhu; Joseph S. Tash; Ernst Schönbrunn; Gunda I. Georg
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	3082 - 3098
a	10.3632 ± 0.0013 Å
b	8.1773 ± 0.001 Å
c	21.547 ± 0.003 Å
α	90°
β	91.751 ± 0.002°
γ	90°
Cell volume	1825.1 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1022
Residual factor for significantly intense reflections	0.0527
Weighted residual factors for significantly intense reflections	0.131
Weighted residual factors for all reflections included in the refinement	0.17
Goodness-of-fit parameter for all reflections included in the refinement	1.016
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
178449 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/70.	4027093.cif
81161	2013-04-14	cif/ Adding structures of 4027093 via cif-deposit CGI script.	4027093.cif