Crystallography Open Database

Information card for entry 4036994

Preview

Coordinates	4036994.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H22 O4
Calculated formula	C13 H22 O4
SMILES	C1(=O)[C@@]2(CC[C@H]([C@@]2(CC(CC)(CC)O1)O)O)C.C1(=O)[C@]2(CC[C@@H]([C@]2(CC(CC)(CC)O1)O)O)C
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	8.8789 ± 0.0005 Å
b	11.4732 ± 0.0007 Å
c	12.3178 ± 0.0007 Å
α	90°
β	90.436 ± 0.005°
γ	90°
Cell volume	1254.77 ± 0.13 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173.15 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	0.0594
Residual factor for significantly intense reflections	0.0389
Weighted residual factors for significantly intense reflections	0.093
Weighted residual factors for all reflections included in the refinement	0.0968
Goodness-of-fit parameter for all reflections included in the refinement	1.007
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
235532 (current)	2019-11-23	cif/ Adding structures of 4036994 via cif-deposit CGI script.	4036994.cif