Crystallography Open Database

Information card for entry 1508351

Preview

Coordinates	1508351.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41 H33 Fe N3 O2
Calculated formula	C41 H33 Fe N3 O2
SMILES	[Fe]12345678([c]9(Cn%10nnc(c%10)/C(=C(c%10ccccc%10)\c%10ccccc%10)OC(=O)C(c%10ccccc%10)c%10ccccc%10)[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]6[cH]7[cH]81
Title of publication	Rhodium-Catalyzed Three-Component Reaction between Silylacetylene and Two Ketenes Leading to 1,3-Enynes Bearing a Carboxylic Ester Group via Double Insertion of Ketenes.
Authors of publication	Ogata, Kenichi; Ohashi, Itsuki; Fukuzawa, Shin-Ichi
Journal of publication	Organic letters
Year of publication	2012
Journal volume	14
Journal issue	16
Pages of publication	4214 - 4217
a	11.59 ± 0.003 Å
b	11.976 ± 0.003 Å
c	12.636 ± 0.004 Å
α	79.982 ± 0.008°
β	84.943 ± 0.008°
γ	71.173 ± 0.007°
Cell volume	1633.8 ± 0.8 Å³
Cell temperature	223 K
Ambient diffraction temperature	223 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 significantly intense reflections	0.0535
Weighted residual factors for all reflections included in the refinement	0.141
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1508351.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1508351.cif
66332	2012-09-09	cif/ Adding structures of 1508351 via cif-deposit CGI script.	1508351.cif