Crystallography Open Database

Information card for entry 4033020

Preview

Coordinates	4033020.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H18 Cl N O
Calculated formula	C20 H18 Cl N O
SMILES	Clc1ccc(cc1)c1c(c2ccc(cc2)C)c([nH]c1C)C(=O)C
Title of publication	MeOTf-Mediated Annulation of Alkylnitriles and Arylalkynes Leading to Polysubstituted NH-Pyrroles.
Authors of publication	Liu, Yu; Yi, Xiangli; Luo, Xuewei; Xi, Chanjuan
Journal of publication	The Journal of organic chemistry
Year of publication	2017
Journal volume	82
Journal issue	21
Pages of publication	11391 - 11398
a	7.6298 ± 0.0015 Å
b	8.2139 ± 0.0016 Å
c	13.786 ± 0.003 Å
α	85.2 ± 0.03°
β	78.12 ± 0.03°
γ	89.03 ± 0.03°
Cell volume	842.5 ± 0.3 Å³
Cell temperature	173.15 K
Ambient diffraction temperature	173.15 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	0.0552
Residual factor for significantly intense reflections	0.0519
Weighted residual factors for significantly intense reflections	0.1474
Weighted residual factors for all reflections included in the refinement	0.1505
Goodness-of-fit parameter for all reflections included in the refinement	1.105
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
202757 (current)	2017-11-07	cif/ Updating files of 4033019, 4033020 Original log message: Adding full bibliography for 4033019--4033020.cif.	4033020.cif
202284	2017-10-25	cif/ Adding structures of 4033020 via cif-deposit CGI script.	4033020.cif