Crystallography Open Database

Information card for entry 4129024

Preview

Coordinates	4129024.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H34 O7
Calculated formula	C23 H34 O7
SMILES	O=C1OCC(=C1)[C@H]1CC[C@@]2(O)[C@]1(C)C[C@@H](O)[C@H]1[C@H]2CC[C@]2(O)C[C@@H](O)CC[C@]12CO
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	7.36657 ± 0.00008 Å
b	9.85708 ± 0.00014 Å
c	14.2852 ± 0.00019 Å
α	90°
β	94.3143 ± 0.0011°
γ	90°
Cell volume	1034.35 ± 0.02 Å³
Cell temperature	85 ± 2 K
Ambient diffraction temperature	85 ± 2 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0393
Residual factor for significantly intense reflections	0.0384
Weighted residual factors for significantly intense reflections	0.1025
Weighted residual factors for all reflections included in the refinement	0.105
Goodness-of-fit parameter for all reflections included in the refinement	1.078
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
222031 (current)	2019-11-03	cif/ Adding structures of 4129024 via cif-deposit CGI script.	4129024.cif