Crystallography Open Database

Information card for entry 1558689

Preview

Coordinates	1558689.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	[(2,3,4,6-Tetra-O-acetyl-beta-D-glucopyranosyl)-1H-1,2,3-triazol-4-yl]-methyl 16-oxo-ent-beyran-19-oat
Formula	C37 H51 N3 O12
Calculated formula	C37 H51 N3 O12
SMILES	O(C(=O)C)[C@H]1[C@H](OC(=O)C)[C@H](O[C@@H](n2nnc(c2)COC(=O)[C@]2([C@H]3CC[C@]45[C@H]([C@]3(C)CCC2)CC[C@@](C5)(C(=O)C4)C)C)[C@@H]1OC(=O)C)COC(=O)C
Title of publication	Glycosides and Glycoconjugates of the Diterpenoid Isosteviol with a 1,2,3-Triazolyl Moiety: Synthesis and Cytotoxicity Evaluation
Authors of publication	Andreeva, Olga V.; Garifullin, Bulat F.; Sharipova, Radmila R.; Strobykina, Irina Yu.; Sapunova, Anastasiya S.; Voloshina, Alexandra D.; Belenok, Mayya G.; Dobrynin, Alexey B.; Khabibulina, Leysan R.; Kataev, Vladimir E.
Journal of publication	Journal of Natural Products
Year of publication	2020
a	10.9445 ± 0.0009 Å
b	7.3353 ± 0.0006 Å
c	23.495 ± 0.002 Å
α	90°
β	96.25 ± 0.004°
γ	90°
Cell volume	1875 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0763
Residual factor for significantly intense reflections	0.0509
Weighted residual factors for significantly intense reflections	0.1144
Weighted residual factors for all reflections included in the refinement	0.1301
Goodness-of-fit parameter for all reflections included in the refinement	0.893
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
254656 (current)	2020-07-30	cif/ Adding structures of 1558689 via cif-deposit CGI script.	1558689.cif