Crystallography Open Database

Information card for entry 1545718

Preview

Coordinates	1545718.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H17 N O4
Calculated formula	C14.5 H17 N1.5 O4
SMILES	O(c1cc(c2[nH]ccc2C(=O)OCC)cc(OC)c1)C
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	12.199 ± 0.0011 Å
b	16.5906 ± 0.0015 Å
c	14.486 ± 0.0014 Å
α	90°
β	90.586 ± 0.005°
γ	90°
Cell volume	2931.6 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293.15 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	0.204
Residual factor for significantly intense reflections	0.136
Weighted residual factors for significantly intense reflections	0.3219
Weighted residual factors for all reflections included in the refinement	0.395
Goodness-of-fit parameter for all reflections included in the refinement	1.353
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
214153 (current)	2019-03-18	cif/1 Fixing Z values and formulae	1545718.cif
197494	2017-06-05	cif/ Updating files of 1545718, 1545719 Original log message: Adding full bibliography for 1545718--1545719.cif.	1545718.cif
195313	2017-04-11	cif/ Adding structures of 1545718 via cif-deposit CGI script.	1545718.cif