Crystallography Open Database

Information card for entry 4121568

Preview

Coordinates	4121568.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H23 Cl Co N
Calculated formula	C21 H23 Cl Co N
SMILES	[Co]12345(Cl)(c6ccccc6c6[n]1cccc6)[c]1([c]3([c]2([c]5([c]41C)C)C)C)C
Title of publication	Pyrroloindolone Synthesis via a Cp*Co(III)-Catalyzed Redox-Neutral Directed C-H Alkenylation/Annulation Sequence.
Authors of publication	Ikemoto, Hideya; Yoshino, Tatsuhiko; Sakata, Ken; Matsunaga, Shigeki; Kanai, Motomu
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Journal volume	136
Journal issue	14
Pages of publication	5424 - 5431
a	7.177 ± 0.003 Å
b	14.812 ± 0.005 Å
c	16.726 ± 0.006 Å
α	90°
β	99.963 ± 0.006°
γ	90°
Cell volume	1751.3 ± 1.1 Å³
Cell temperature	93 K
Ambient diffraction temperature	93 K
Number of distinct elements	5
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	0.0391
Residual factor for significantly intense reflections	0.0365
Weighted residual factors for significantly intense reflections	0.0964
Weighted residual factors for all reflections included in the refinement	0.0989
Goodness-of-fit parameter for all reflections included in the refinement	1.064
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
179017 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/15.	4121568.cif
110341	2014-04-18	cif/ Updating files of 4121568 Original log message: Adding full bibliography for 4121568.cif.	4121568.cif
108573	2014-04-02	cif/ Adding structures of 4121568 via cif-deposit CGI script.	4121568.cif