Crystallography Open Database

Information card for entry 7112286

Preview

Coordinates	7112286.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H17 N O2
Calculated formula	C19 H17 N O2
SMILES	O=C(OC)c1cc(n(c2ccccc2)c1C)c1ccccc1
Title of publication	Copper-mediated cross-coupling‒cyclization‒oxidation: a one-pot reaction to construct polysubstituted pyrroles.
Authors of publication	Liu, Pei; Liu, Jin-Ling; Wang, Heng-Shan; Pan, Ying-Ming; Liang, Hong; Chen, Zhen-Feng
Journal of publication	Chemical Communications (Cambridge, United Kingdom)
Year of publication	2014
Journal volume	50
Journal issue	37
Pages of publication	4795 - 4798
a	8.7792 ± 0.0008 Å
b	25.118 ± 0.002 Å
c	14.2371 ± 0.0013 Å
α	90°
β	103.655 ± 0.002°
γ	90°
Cell volume	3050.8 ± 0.5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1335
Residual factor for significantly intense reflections	0.0581
Weighted residual factors for significantly intense reflections	0.118
Weighted residual factors for all reflections included in the refinement	0.1505
Goodness-of-fit parameter for all reflections included in the refinement	0.981
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Duplicate of	7112601
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
210841 (current)	2018-09-11	cif/7/11/ Updating bibliography in entries 7112286, 7112601. Marking entry 7112601 as a duplicate of entry 7112286.	7112286.cif
192220	2017-02-17	cif/7 Fixing Z values and formulae	7112286.cif
180236	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/22.	7112286.cif
109390	2014-04-11	cif/ Adding structures of 7112286 via cif-deposit CGI script.	7112286.cif