Crystallography Open Database

Information card for entry 4026312

Preview

Coordinates	4026312.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H22 O4
Calculated formula	C22 H22 O4
SMILES	O(C)C(=O)C1(C(=O)OC)Cc2ccc3ccccc3c2[C@H]2C=CCC[C@@H]12.O(C)C(=O)C1(C(=O)OC)Cc2ccc3ccccc3c2[C@@H]2C=CCC[C@H]12
Title of publication	Synthesis of the Phenanthrene and Cyclohepta[a]naphthalene Skeletons via Gold(I)-Catalyzed Intramolecular Cyclization of Unactivated Cyclic 5-(2-Arylethyl)-1,3-dienes
Authors of publication	Ming-Chang P. Yeh; Ming-Nan Lin; Yi-Shiang Chou; Tern-Chi Lin; Li-Yu Tseng
Journal of publication	Journal of Organic Chemistry
Year of publication	2011
Journal volume	76
Pages of publication	4027 - 4033
a	8.86 ± 0.0001 Å
b	17.561 ± 0.0003 Å
c	11.854 ± 0.0002 Å
α	90°
β	96.58 ± 0.001°
γ	90°
Cell volume	1832.22 ± 0.05 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 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	0.0722
Residual factor for significantly intense reflections	0.0547
Weighted residual factors for significantly intense reflections	0.1413
Weighted residual factors for all reflections included in the refinement	0.1592
Goodness-of-fit parameter for all reflections included in the refinement	1.079
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
178442 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/63.	4026312.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4026312.cif
38664	2012-03-05	../uploads/cif-deposit/cod/cif Adding structures of 4026312 via cif-deposit CGI script.	4026312.cif