Crystallography Open Database

Information card for entry 4072104

Preview

Coordinates	4072104.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H20 O2
Calculated formula	C20 H20 O2
SMILES	O=C(C)C1(C(=O)C)CC2=Cc3c([C@@H]4[C@H]2[C@H]1CC=C4)cccc3
Title of publication	Facile Synthesis of Carbotetracycles via Gold(I)-Catalyzed Cyclization of Unactivated Cyclic 1-Aryl-6,8-dien-1-ynes
Authors of publication	Yeh, Ming-Chang P.; Tsao, Wen-Cheng; Lee, Bo-Jen; Lin, Tzu-Ling
Journal of publication	Organometallics
Year of publication	2008
Journal volume	27
Journal issue	20
Pages of publication	5326
a	10.6161 ± 0.0006 Å
b	6.8123 ± 0.0004 Å
c	21.2635 ± 0.0014 Å
α	90°
β	96.907 ± 0.002°
γ	90°
Cell volume	1526.62 ± 0.16 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1663
Residual factor for significantly intense reflections	0.1011
Weighted residual factors for significantly intense reflections	0.2312
Weighted residual factors for all reflections included in the refinement	0.2842
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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
178610 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/21.	4072104.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4072104.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4072104.cif
44239	2012-03-15	../uploads/cif-deposit/cod/cif Adding structures of 4072104 via cif-deposit CGI script.	4072104.cif