Crystallography Open Database

Information card for entry 4028674

Preview

Coordinates	4028674.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H40 N2 O8
Calculated formula	C24 H40 N2 O8
SMILES	O1[C@H]2[C@@H](OC1(C)C)[C@@H](N([C@H]2[C@H](O)CC=C)C(=O)OC(C)(C)C)CN(C(=O)C)C(=O)OC(C)(C)C
Title of publication	Synthesis of Eight Stereoisomers of Pochonicine: Nanomolar Inhibition of β-N-Acetylhexosaminidases
Authors of publication	Jian-She Zhu; Shinpei Nakagawa; Wei Chen; Isao Adachi; Yue-Mei Jia; Xiang-Guo Hu; George W. J. Fleet; Francis X. Wilson; Teruhiko Nitoda; Graeme Horne; Renate van Well; Atsushi Kato; Chu-Yi Yu
Journal of publication	Journal of Organic Chemistry
Year of publication	2013
Journal volume	78
Pages of publication	10298 - 10309
a	8.411 ± 0.002 Å
b	10.24 ± 0.003 Å
c	30.534 ± 0.008 Å
α	90°
β	90°
γ	90°
Cell volume	2629.9 ± 1.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0418
Residual factor for significantly intense reflections	0.0398
Weighted residual factors for significantly intense reflections	0.1056
Weighted residual factors for all reflections included in the refinement	0.1136
Goodness-of-fit parameter for all reflections included in the refinement	1.172
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
178465 (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 4/02/86.	4028674.cif
94873	2014-01-28	cif/ Adding structures of 4028674 via cif-deposit CGI script.	4028674.cif