Crystallography Open Database

Information card for entry 1558690

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Structure parameters

Formula	C22 H35 N3 O2
Calculated formula	C22 H35 N3 O2
SMILES	[C@]123[C@H]([C@]4([C@@H]([C@](CCC4)(C)C(=O)OCC)CC2)C)CC[C@](C1)(C)[C@@H](N=N#N)C3
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	11.5347 ± 0.0019 Å
b	8.1076 ± 0.0014 Å
c	11.9342 ± 0.0016 Å
α	90°
β	112.133 ± 0.008°
γ	90°
Cell volume	1033.8 ± 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	0.2465
Residual factor for significantly intense reflections	0.0874
Weighted residual factors for significantly intense reflections	0.1016
Weighted residual factors for all reflections included in the refinement	0.1432
Goodness-of-fit parameter for all reflections included in the refinement	0.992
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
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1558690.cif
254657	2020-07-30	cif/ Adding structures of 1558690 via cif-deposit CGI script.	1558690.cif