Crystallography Open Database

Information card for entry 1512219

Preview

Coordinates	1512219.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H32 Cl6 N4 O6 S2
Calculated formula	C46 H32 Cl6 N4 O6 S2
SMILES	s1c(c2ncccc2)ccc1c1ncccc1.s1c(c2ncccc2)ccc1c1ncccc1.Clc1cc(Cl)c(cc1O)O.Clc1c(cc(c(Cl)c1)O)O.Clc1cc(Cl)c(cc1O)O
Title of publication	Hydrogen Bond Templated 1:1 Macrocyclization through an Olefin Metathesis/Hydrogenation Sequence
Authors of publication	Trita, Andrada Stefania; Roisnel, Thierry; Mongin, Florence; Chevallier, Floris
Journal of publication	Organic Letters
Year of publication	2013
Journal volume	15
Journal issue	14
Pages of publication	3798
a	14.115 ± 0.004 Å
b	14.187 ± 0.004 Å
c	14.479 ± 0.004 Å
α	119.153 ± 0.009°
β	92.756 ± 0.011°
γ	113.314 ± 0.009°
Cell volume	2218 ± 1.1 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0468
Residual factor for significantly intense reflections	0.0342
Weighted residual factors for significantly intense reflections	0.0828
Weighted residual factors for all reflections included in the refinement	0.0905
Goodness-of-fit parameter for all reflections included in the refinement	1.027
Diffraction radiation probe	x-ray
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1512219.cif
87927	2013-08-27	cif/ Adding structures of 1512217, 1512218, 1512219, 1512220, 1512221, 1512222, 1512223 via cif-deposit CGI script.	1512219.cif