Crystallography Open Database

Information card for entry 4072105

Preview

Coordinates	4072105.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H22 O2
Calculated formula	C21 H22 O2
SMILES	CC(=O)C1(C(=O)C)[C@H]2CC=C[C@@H]3[C@H]2C(=Cc2c3cc(C)cc2)C1.CC(=O)C1(C(=O)C)[C@@H]2CC=C[C@H]3[C@@H]2C(=Cc2c3cc(C)cc2)C1
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	10.6786 ± 0.0018 Å
b	6.8771 ± 0.0012 Å
c	22.698 ± 0.004 Å
α	90°
β	96.615 ± 0.004°
γ	90°
Cell volume	1655.8 ± 0.5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0924
Residual factor for significantly intense reflections	0.05
Weighted residual factors for significantly intense reflections	0.1279
Weighted residual factors for all reflections included in the refinement	0.1581
Goodness-of-fit parameter for all reflections included in the refinement	0.984
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.	4072105.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4072105.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4072105.cif
44240	2012-03-15	../uploads/cif-deposit/cod/cif Adding structures of 4072105 via cif-deposit CGI script.	4072105.cif