Crystallography Open Database

Information card for entry 1503329

Preview

Coordinates	1503329.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	6-Methyl-3,4-di-p-tolyl-4,5-dihydropentalene-1- carboxylic acid methyl ester
Formula	C25 H24 O2
Calculated formula	C25 H24 O2
SMILES	O=C(OC)C1=CC(=C2C1=C(CC2C1=CCC(=CC1)C)C)c1ccc(cc1)C
Title of publication	Cationic rhodium(I) complex-catalyzed cotrimerization of propargyl esters and arylacetylenes leading to substituted dihydropentalenes.
Authors of publication	Shibata, Yu; Noguchi, Keiichi; Tanaka, Ken
Journal of publication	Organic letters
Year of publication	2010
Journal volume	12
Journal issue	23
Pages of publication	5596 - 5599
a	39.2278 ± 0.0012 Å
b	5.012 ± 0.0002 Å
c	24.2164 ± 0.0007 Å
α	90°
β	124.793 ± 0.001°
γ	90°
Cell volume	3910 ± 0.2 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	3
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0955
Residual factor for significantly intense reflections	0.0581
Weighted residual factors for significantly intense reflections	0.1534
Weighted residual factors for all reflections included in the refinement	0.1833
Goodness-of-fit parameter for all reflections included in the refinement	0.909
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1503329.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503329.cif
37204	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1503329 via cif-deposit CGI script.	1503329.cif