Crystallography Open Database

Information card for entry 1545719

Preview

Coordinates	1545719.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H12 N2
Calculated formula	C19 H12 N2
SMILES	c1cccc2cc(c3ccccc3c12)c1c(cc[nH]1)C#N
Title of publication	One-Pot Synthesis of 3-Substituted 2-Arylpyrrole in Aqueous Media via Addition-Annulation of Arylboronic Acid and Substituted Aliphatic Nitriles.
Authors of publication	Yousuf, Md; Adhikari, Susanta
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	9
Pages of publication	2214 - 2217
a	8.759 ± 0.004 Å
b	15.074 ± 0.007 Å
c	21.337 ± 0.01 Å
α	90°
β	90°
γ	90°
Cell volume	2817 ± 2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	3
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0962
Residual factor for significantly intense reflections	0.0508
Weighted residual factors for significantly intense reflections	0.1392
Weighted residual factors for all reflections included in the refinement	0.1809
Goodness-of-fit parameter for all reflections included in the refinement	0.984
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
197494 (current)	2017-06-05	cif/ Updating files of 1545718, 1545719 Original log message: Adding full bibliography for 1545718--1545719.cif.	1545719.cif
195314	2017-04-11	cif/ Adding structures of 1545719 via cif-deposit CGI script.	1545719.cif