Crystallography Open Database

Information card for entry 4103788

Preview

Coordinates	4103788.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H16 O3
Calculated formula	C21 H16 O3
SMILES	O1c2ccccc2C(=O)O[C@@H]([C@@H]1c1ccccc1)c1ccccc1.O1c2ccccc2C(=O)O[C@H]([C@H]1c1ccccc1)c1ccccc1
Title of publication	Mechanistic Insights into the Rhodium-Catalyzed Intramolecular Ketone Hydroacylation
Authors of publication	Zengming Shen; Peter K. Dornan; Hasan A. Khan; Tom K. Woo; Vy M. Dong
Journal of publication	Journal of the American Chemical Society
Year of publication	2009
Journal volume	131
Pages of publication	1077 - 1091
a	10.0252 ± 0.0003 Å
b	18.003 ± 0.0011 Å
c	9.7974 ± 0.0005 Å
α	90°
β	115.066 ± 0.003°
γ	90°
Cell volume	1601.74 ± 0.14 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0755
Residual factor for significantly intense reflections	0.046
Weighted residual factors for significantly intense reflections	0.1055
Weighted residual factors for all reflections included in the refinement	0.1221
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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
178783 (current)	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 4/10/37.	4103788.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4103788.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4103788.cif
28263	2011-10-24	../uploads/cif-deposit/cod/cif Adding structures of 4103788 via cif-deposit CGI script.	4103788.cif