Crystallography Open Database

Information card for entry 4026311

Preview

Coordinates	4026311.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H20 O4
Calculated formula	C18 H20 O4
SMILES	O=C(OC)C1(Cc2ccccc2[C@@H]2C=CCC[C@H]12)C(=O)OC.O=C(OC)C1(Cc2ccccc2[C@H]2C=CCC[C@@H]12)C(=O)OC
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	7.6466 ± 0.0006 Å
b	11.7186 ± 0.0009 Å
c	16.8849 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	1513 ± 0.2 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	3
Space group number	29
Hermann-Mauguin space group symbol	P b c 21
Hall space group symbol	P 2c -2b
Residual factor for all reflections	0.0639
Residual factor for significantly intense reflections	0.0555
Weighted residual factors for significantly intense reflections	0.1485
Weighted residual factors for all reflections included in the refinement	0.1584
Goodness-of-fit parameter for all reflections included in the refinement	1.002
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.	4026311.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4026311.cif
38663	2012-03-05	../uploads/cif-deposit/cod/cif Adding structures of 4026311 via cif-deposit CGI script.	4026311.cif