Crystallography Open Database

Information card for entry 1519326

1519325 << 1519326 >> 1519327

Preview

Coordinates	1519326.cif
External links	PubChem

Structure parameters

Formula	C36 H38 N2 O10 S
Calculated formula	C36 H38 N2 O10 S
SMILES	c1ccccc1CN(C)C(=O)N(c1ccccc1)C(=O)[C@]1(c2ccccc2)[C@H]([C@H]([C@@H]([C@@H](COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)S1
Title of publication	trans-3-(Tetra-O-acetyl-D-arabino-tetritol-1'-yl)-2-(2-phenyl-4-benzyl-1,3- dioxo-2,4-diazapentyl)-2-phenylthiirane
Authors of publication	Light, Mark E.; Jimenez, J. L.; Hursthouse, Michael B.; Palacios, J. C.; Gordillo, R.; Clemente, F. R.; Cintas, P.; Babiano, R.; Avalos, M.
Journal of publication	Crystal Structure Report Archive
Year of publication	2001
Pages of publication	131
a	7.8231 ± 0.0002 Å
b	12.9445 ± 0.0003 Å
c	17.3686 ± 0.0004 Å
α	90°
β	95.668 ± 0.001°
γ	90°
Cell volume	1750.25 ± 0.07 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0475
Residual factor for significantly intense reflections	0.0418
Weighted residual factors for significantly intense reflections	0.1006
Weighted residual factors for all reflections included in the refinement	0.1037
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1519326.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1519326.cif
135677	2015-05-07	cif/ Adding structures of 1519326 via cif-deposit CGI script.	1519326.cif