Crystallography Open Database

Information card for entry 4129023

Preview

Coordinates	4129023.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H26 O5
Calculated formula	C19 H26 O5
SMILES	O=C1CC[C@@]2([C@H]3[C@@H](O)C[C@@]4([C@H](O)CC[C@]4(O)[C@@H]3C=CC2=C1)C)CO
Title of publication	Modular Total Synthesis and Cell-Based Anticancer Activity Evaluation of Ouabagenin and Other Cardiotonic Steroids with Varying Degrees of Oxygenation.
Authors of publication	Khatri, Hem Raj; Bhattarai, Bijay; Kaplan, Will; Li, Zhongzheng; Curtis Long, Marcus John; Aye, Yimon; Nagorny, Pavel
Journal of publication	Journal of the American Chemical Society
Year of publication	2019
Journal volume	141
Journal issue	12
Pages of publication	4849 - 4860
a	6.3267 ± 0.0002 Å
b	8.6439 ± 0.0003 Å
c	29.68 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	1623.12 ± 0.13 Å³
Cell temperature	95 K
Ambient diffraction temperature	95 K
Number of distinct elements	3
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	0.0435
Residual factor for significantly intense reflections	0.0415
Weighted residual factors for significantly intense reflections	0.1017
Weighted residual factors for all reflections included in the refinement	0.1111
Goodness-of-fit parameter for all reflections included in the refinement	1.145
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
222030 (current)	2019-11-03	cif/ Adding structures of 4129023 via cif-deposit CGI script.	4129023.cif