Crystallography Open Database

Information card for entry 1519695

1519694 << 1519695 >> 1519696

Preview

Coordinates	1519695.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H22 O2
Calculated formula	C23 H22 O2
SMILES	O1c2cccc(c3ccc(c4cccc(OCCCCC1)c4)cc3)c2
Title of publication	A non-cross-coupling approach to arene-bridged macrocycles: synthesis, structure, and direct, regioselective functionalization of a cycloparaphenylene fragment.
Authors of publication	Mitra, Nirmal K.; Meudom, Rolande; Gorden, John D.; Merner, Bradley L.
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	11
Pages of publication	2700 - 2703
a	8.099 ± 0.003 Å
b	13.445 ± 0.004 Å
c	16.407 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	1786.6 ± 1 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0587
Residual factor for significantly intense reflections	0.0404
Weighted residual factors for significantly intense reflections	0.068
Weighted residual factors for all reflections included in the refinement	0.0721
Goodness-of-fit parameter for all reflections included in the refinement	0.973
Diffraction radiation wavelength	0.71073 Å
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
140287 (current)	2015-07-05	cif/ Updating files of 1519695 Original log message: Adding full bibliography for 1519695.cif.	1519695.cif
136853	2015-05-18	cif/ Adding structures of 1519695 via cif-deposit CGI script.	1519695.cif