Crystallography Open Database

Information card for entry 4036993

Preview

Coordinates	4036993.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H17 Cl2 F O5
Calculated formula	C21 H17 Cl2 F O5
SMILES	c1c(c(ccc1C(=O)O[C@H]1CC[C@]2([C@@]1(COC2=O)O)Cc1ccc(cc1)F)Cl)Cl.c1c(c(ccc1C(=O)O[C@@H]1CC[C@@]2([C@]1(COC2=O)O)Cc1ccc(cc1)F)Cl)Cl
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	6.6638 ± 0.0003 Å
b	6.7128 ± 0.0004 Å
c	23.7243 ± 0.0011 Å
α	83.956 ± 0.004°
β	87.265 ± 0.004°
γ	61.768 ± 0.005°
Cell volume	929.81 ± 0.09 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173.15 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0458
Residual factor for significantly intense reflections	0.0405
Weighted residual factors for significantly intense reflections	0.1044
Weighted residual factors for all reflections included in the refinement	0.1077
Goodness-of-fit parameter for all reflections included in the refinement	1.087
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
235530 (current)	2019-11-23	cif/ Adding structures of 4036993 via cif-deposit CGI script.	4036993.cif