Crystallography Open Database

Information card for entry 1543766

Preview

Coordinates	1543766.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H20 Cl2 N2
Calculated formula	C19 H20 Cl2 N2
SMILES	ClC(Cl)C1(N(N=C(c2c1cccc2)CC)c1ccccc1)CC
Title of publication	Aryne Compatible Solvents are not Always Innocent.
Authors of publication	Suh, Sung-Eun; Chenoweth, David M.
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	16
Pages of publication	4080 - 4083
a	8.5618 ± 0.001 Å
b	8.6657 ± 0.0009 Å
c	22.783 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1690.4 ± 0.3 Å³
Cell temperature	100 ± 1 K
Ambient diffraction temperature	100 ± 1 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0769
Residual factor for significantly intense reflections	0.0764
Weighted residual factors for significantly intense reflections	0.1911
Weighted residual factors for all reflections included in the refinement	0.1913
Goodness-of-fit parameter for all reflections included in the refinement	1.237
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
187959 (current)	2016-11-06	cif/ Updating files of 1543765, 1543766 Original log message: Adding full bibliography for 1543765--1543766.cif.	1543766.cif
184799	2016-08-04	cif/ Adding structures of 1543766 via cif-deposit CGI script.	1543766.cif