Crystallography Open Database

Information card for entry 4104067

Preview

Coordinates	4104067.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	dienol
Formula	C22 H21 F N0 O3
Calculated formula	C22 H21 F O3
SMILES	[C@@]1([C@](C(=CC=C1c1ccccc1)c1ccccc1)(O)C)(F)C(=O)OCC.[C@]1([C@@](C(=CC=C1c1ccccc1)c1ccccc1)(O)C)(F)C(=O)OCC
Title of publication	Mechanistic Study of the Manganese-Catalyzed [2 + 2 + 2] Annulation of 1,3-Dicarbonyl Compounds and Terminal Alkynes
Authors of publication	Naohiko Yoshikai; Song-Lin Zhang; Ken-ichi Yamagata; Hayato Tsuji; Eiichi Nakamura
Journal of publication	Journal of the American Chemical Society
Year of publication	2009
Journal volume	131
Pages of publication	4099 - 4109
a	9.041 ± 0.005 Å
b	10.005 ± 0.005 Å
c	12.145 ± 0.005 Å
α	62.119 ± 0.005°
β	70.696 ± 0.005°
γ	85.276 ± 0.005°
Cell volume	913 ± 0.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0337
Residual factor for significantly intense reflections	0.0314
Weighted residual factors for significantly intense reflections	0.0778
Weighted residual factors for all reflections included in the refinement	0.0798
Goodness-of-fit parameter for all reflections included in the refinement	1.012
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178786 (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 4/10/40.	4104067.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4104067.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4104067.cif
28574	2011-10-29	../uploads/cif-deposit/cod/cif Adding structures of 4104067 via cif-deposit CGI script.	4104067.cif