Crystallography Open Database

Information card for entry 1518716

Preview

Coordinates	1518716.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H55 Cl2 N5 O10
Calculated formula	C42 H55 Cl2 N5 O10
SMILES	Clc1c(O)c(Cl)cc(C[C@H](NC(=O)[C@H]2N3C(=O)[C@@H](NC(=O)C)CCCNC(=O)CCc4cccc(C=CCc5ccc(O[C@@H](C2)C3)cc5)c4)C(=O)N)c1.OC.OC.OC
Title of publication	Large ring-forming alkylations provide facile access to composite macrocycles
Authors of publication	Rose, Tristan E.; Lawson, Kenneth V.; Harran, Patrick. G.
Journal of publication	Chem. Sci.
Year of publication	2015
Journal volume	6
Journal issue	4
Pages of publication	2219
a	25.187 ± 0.006 Å
b	8.1556 ± 0.0019 Å
c	21.154 ± 0.005 Å
α	90°
β	99.308 ± 0.003°
γ	90°
Cell volume	4288.1 ± 1.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.084
Residual factor for significantly intense reflections	0.0682
Weighted residual factors for significantly intense reflections	0.1669
Weighted residual factors for all reflections included in the refinement	0.1758
Goodness-of-fit parameter for all reflections included in the refinement	1.066
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1518716.cif
134901	2015-04-06	cif/ Updating files of 1518716 Original log message: Adding full bibliography for 1518716.cif.	1518716.cif
131615	2015-02-10	cif/ Adding structures of 1518716 via cif-deposit CGI script.	1518716.cif