Crystallography Open Database

Information card for entry 4036992

Preview

Coordinates	4036992.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H26 O5
Calculated formula	C17 H26 O5
SMILES	[C@]12(CC(C)(C)OC(=O)[C@]1(C)CC[C@H]2OC(=O)C1CCCC1)O.[C@@]12(CC(C)(C)OC(=O)[C@@]1(C)CC[C@@H]2OC(=O)C1CCCC1)O
Title of publication	Synthesis of an Iridoid-Inspired Compound Collection and Discovery of Autophagy Inhibitors.
Authors of publication	Schröder, Peter; Bauer, Jonathan O.; Strohmann, Carsten; Kumar, Kamal; Waldmann, Herbert
Journal of publication	The Journal of organic chemistry
Year of publication	2016
Journal volume	81
Journal issue	21
Pages of publication	10242 - 10255
a	10.8737 ± 0.0008 Å
b	11.5374 ± 0.0007 Å
c	12.6318 ± 0.0009 Å
α	90°
β	91.379 ± 0.007°
γ	90°
Cell volume	1584.25 ± 0.19 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.06
Residual factor for significantly intense reflections	0.0379
Weighted residual factors for significantly intense reflections	0.0715
Weighted residual factors for all reflections included in the refinement	0.0739
Goodness-of-fit parameter for all reflections included in the refinement	1.004
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
235528 (current)	2019-11-23	cif/ Adding structures of 4036992 via cif-deposit CGI script.	4036992.cif