Crystallography Open Database

Information card for entry 7153859

Preview

Coordinates	7153859.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H15 Cl N2 O2
Calculated formula	C16 H15 Cl N2 O2
SMILES	Clc1ccc(cc1)CCc1c([nH]cc1C#N)C(=O)OCC
Title of publication	Divergent synthesis of 2,3-dihydro-1H-pyrroles, 3-alkyl-1H-pyrroles and 3-alkenyl-1H-pyrroles from 2,4-pentadienenitriles and isocyanides.
Authors of publication	Xin, Xiaoqing; Liu, Xu; Zhang, Dingyuan; Zhang, Rui; Liang, Yongjiu; Han, Fushe; Dong, Dewen
Journal of publication	Organic & biomolecular chemistry
Year of publication	2014
Journal volume	12
Journal issue	29
Pages of publication	5477 - 5483
a	13.476 ± 0.005 Å
b	6.865 ± 0.003 Å
c	17.826 ± 0.007 Å
α	90°
β	104.273 ± 0.007°
γ	90°
Cell volume	1598.2 ± 1.1 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
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	0.1645
Residual factor for significantly intense reflections	0.0834
Weighted residual factors for significantly intense reflections	0.1934
Weighted residual factors for all reflections included in the refinement	0.2409
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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
180324 (current)	2016-03-26	cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/38.	7153859.cif
119511	2014-07-07	cif/ Updating files of 7153859, 7153860 Original log message: Adding full bibliography for 7153859--7153860.cif.	7153859.cif
115582	2014-06-04	cif/ Adding structures of 7153859, 7153860 via cif-deposit CGI script.	7153859.cif