Crystallography Open Database

Information card for entry 4026912

Preview

Coordinates	4026912.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26.5 H30 O2
Calculated formula	C26.5 H30 O2
SMILES	O[C@]1([C@H]([C@@H](CC2=C1CCCC2)c1ccccc1)CO)c1ccccc1.O[C@@]1([C@@H]([C@H](CC2=C1CCCC2)c1ccccc1)CO)c1ccccc1.c1(ccccc1)C
Title of publication	Synthetic and Quantum Mechanical Studies into theN-Heterocyclic Carbene Catalyzed (4 + 2) Cycloaddition
Authors of publication	Sarah J. Ryan; Andreas Stasch; Michael N. Paddon-Row; David W. Lupton
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	1113 - 1124
a	23.192 ± 0.005 Å
b	9.251 ± 0.0019 Å
c	21.285 ± 0.004 Å
α	90°
β	112.12 ± 0.03°
γ	90°
Cell volume	4230.6 ± 1.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0621
Residual factor for significantly intense reflections	0.0482
Weighted residual factors for significantly intense reflections	0.1221
Weighted residual factors for all reflections included in the refinement	0.1327
Goodness-of-fit parameter for all reflections included in the refinement	1.029
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	Synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4026912.cif
80970	2013-04-11	cif/ Adding structures of 4026912 via cif-deposit CGI script.	4026912.cif