Crystallography Open Database

Information card for entry 7155046

Preview

Coordinates	7155046.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(14S,15R)-14-deoxyoxacyclododecindione
Formula	C18 H23 Cl O6
Calculated formula	C18 H23 Cl O6
SMILES	Clc1c2CC(=O)O[C@@H]([C@H](CCC=C(C(=O)c2c(cc1O)O)C)C)C.O
Title of publication	A surprising switch in absolute configuration of anti-inflammatory macrolactones.
Authors of publication	Tauber, Johannes; Rohr, Markus; Walter, Thorsten; Schollmeyer, Dieter; Rahn-Hotze, Karin; Erkel, Gerhard; Opatz, Till
Journal of publication	Organic & biomolecular chemistry
Year of publication	2016
Journal volume	14
Journal issue	15
Pages of publication	3695 - 3698
a	9.8624 ± 0.0006 Å
b	8.7885 ± 0.0005 Å
c	10.6755 ± 0.0006 Å
α	90°
β	102.966 ± 0.005°
γ	90°
Cell volume	901.71 ± 0.09 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.069
Residual factor for significantly intense reflections	0.0449
Weighted residual factors for significantly intense reflections	0.1022
Weighted residual factors for all reflections included in the refinement	0.126
Goodness-of-fit parameter for all reflections included in the refinement	1.092
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
182782 (current)	2016-05-06	cif/ Updating files of 7155046 Original log message: Adding full bibliography for 7155046.cif.	7155046.cif
179294	2016-03-23	cif/ Adding structures of 7155046 via cif-deposit CGI script.	7155046.cif