Crystallography Open Database

Information card for entry 1504235

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Structure parameters

Formula	C24 H20 O2
Calculated formula	C24 H20 O2
SMILES	O=C(C(/C(=C/C)c1ccccc1)C(=O)c1ccccc1)c1ccccc1
Title of publication	Highly regio- and stereoselective addition of 1,3-diketones to internal alkynes catalyzed by cationic iridium complex.
Authors of publication	Onodera, Gen; Kato, Minoru; Kawano, Ryo; Kometani, Yuri; Takeuchi, Ryo
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	21
Pages of publication	5038 - 5041
a	10.3835 ± 0.0013 Å
b	18.167 ± 0.002 Å
c	9.6747 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	1825 ± 0.4 Å³
Cell temperature	90 K
Ambient diffraction temperature	90 K
Number of distinct elements	3
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0439
Residual factor for significantly intense reflections	0.0402
Weighted residual factors for significantly intense reflections	0.069
Weighted residual factors for all reflections included in the refinement	0.0694
Goodness-of-fit parameter for all reflections included in the refinement	2.737
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
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1504235.cif
176729	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.	1504235.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1504235.cif
39526	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1504235 via cif-deposit CGI script.	1504235.cif