Crystallography Open Database

Information card for entry 4031135

Preview

Coordinates	4031135.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H9 Cl N2
Calculated formula	C12 H9 Cl N2
SMILES	Clc1cc2nc(c3n(c2cc1)ccc3)C
Title of publication	Iron-Catalyzed Intramolecular C(sp(2))-N Cyclization of 1-(N-Arylpyrrol-2-yl)ethanone O-Acetyl Oximes toward Pyrrolo[1,2-a]quinoxaline Derivatives.
Authors of publication	Zhang, Zhiguo; Li, Junlong; Zhang, Guisheng; Ma, Nana; Liu, Qingfeng; Liu, Tongxin
Journal of publication	The Journal of organic chemistry
Year of publication	2015
Journal volume	80
Journal issue	13
Pages of publication	6875 - 6884
a	4.0706 ± 0.0004 Å
b	18.1822 ± 0.0013 Å
c	13.7386 ± 0.0008 Å
α	90°
β	94.167 ± 0.006°
γ	90°
Cell volume	1014.14 ± 0.14 Å³
Cell temperature	291 ± 2 K
Ambient diffraction temperature	291.15 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0688
Residual factor for significantly intense reflections	0.0523
Weighted residual factors for significantly intense reflections	0.1462
Weighted residual factors for all reflections included in the refinement	0.1641
Goodness-of-fit parameter for all reflections included in the refinement	1.034
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
140144 (current)	2015-07-05	cif/ Updating files of 4031135 Original log message: Adding full bibliography for 4031135.cif.	4031135.cif
139362	2015-06-19	cif/ Adding structures of 4031135 via cif-deposit CGI script.	4031135.cif