Crystallography Open Database

Information card for entry 4109548

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Structure parameters

Formula	C14 H16 O2
Calculated formula	C14 H16 O2
SMILES	O[C@H]1[C@H](C)[C@H](c2c1cccc2)/C=C/C(=O)C.O[C@@H]1[C@@H](C)[C@@H](c2c1cccc2)/C=C/C(=O)C
Title of publication	Iridium-Catalyzed [3 + 2] Annulation of 1,3-Dienes with ortho-Carbonylated Phenylboronic Acids. A Catalytic Process Involving Regioselective 1,2-Addition
Authors of publication	Takahiro Nishimura; Yuichi Yasuhara; Tamio Hayashi
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	7506 - 7507
a	14.133 ± 0.007 Å
b	5.25 ± 0.003 Å
c	16.352 ± 0.008 Å
α	90°
β	96.172 ± 0.018°
γ	90°
Cell volume	1206.3 ± 1.1 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for all reflections	0.0621
Residual factor for significantly intense reflections	0.0506
Weighted residual factors for significantly intense reflections	0.1249
Weighted residual factors for all reflections included in the refinement	0.136
Goodness-of-fit parameter for all reflections included in the refinement	1.08
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301832 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure.	4109548.cif
178841	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/95.	4109548.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109548.cif
58325	2012-05-28	cif/ Adding structures of 4109548 via cif-deposit CGI script.	4109548.cif