Crystallography Open Database

Information card for entry 4108811

Preview

Coordinates	4108811.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	KY4-106
Chemical name	methyl (1R,7S)-1-(1-oxoethyl)-2-methylene-7-phenylcycloheptanecarboxylate
Formula	C19 H22 O3
Calculated formula	C18 H22 O3
SMILES	CC(=O)[C@@]1(C(=O)OC)C(=C)CCCC[C@@H]1c1ccccc1.CC(=O)[C@]1(C(=O)OC)C(=C)CCCC[C@H]1c1ccccc1
Title of publication	Efficient Formation of Ring Structures Utilizing Multisite Activation by Indium Catalysis
Authors of publication	Yoshimitsu Itoh; Hayato Tsuji; Ken-ichi Yamagata; Kohei Endo; Iku Tanaka; Masaharu Nakamura; Eiichi Nakamura
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	17161 - 17167
a	10.8425 ± 0.0015 Å
b	9.7909 ± 0.0015 Å
c	15.057 ± 0.002 Å
α	90°
β	105.699 ± 0.006°
γ	90°
Cell volume	1538.8 ± 0.4 Å³
Cell temperature	128 ± 2 K
Ambient diffraction temperature	128 ± 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	0.0478
Residual factor for significantly intense reflections	0.0382
Weighted residual factors for significantly intense reflections	0.1036
Weighted residual factors for all reflections included in the refinement	0.1092
Goodness-of-fit parameter for all reflections included in the refinement	1.104
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178834 (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 4/10/88.	4108811.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4108811.cif
57237	2012-05-18	cif/ Adding structures of 4108811 via cif-deposit CGI script.	4108811.cif