Crystallography Open Database

Information card for entry 7150802

Preview

Structure parameters

Formula	C54 H56 O6
Calculated formula	C54 H56 O6
SMILES	O1c2cc3Cc4cccc(c4OCCC)Cc4c5c(OCc6c5cccc6)cc(Cc5cccc(Cc(c2c2ccccc2C1)c3OCCC)c5OCCC)c4OCCC
Title of publication	Intramolecular direct arylation in an A,C-functionalized calix[4]arene
Authors of publication	Barton, Olaf G.; Neumann, B.; Stammler, H.-G.; Mattay, Jochen
Journal of publication	Organic & Biomolecular Chemistry
Year of publication	2008
Journal volume	6
Journal issue	1
Pages of publication	104 - 111
a	11.5936 ± 0.0002 Å
b	11.6506 ± 0.0003 Å
c	17.2247 ± 0.0003 Å
α	73.0552 ± 0.0011°
β	75.3562 ± 0.0013°
γ	77.6072 ± 0.0012°
Cell volume	2128.17 ± 0.08 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1005
Residual factor for significantly intense reflections	0.0526
Weighted residual factors for significantly intense reflections	0.1122
Weighted residual factors for all reflections included in the refinement	0.1271
Goodness-of-fit parameter for all reflections included in the refinement	1.056
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7150802.html