Crystallography Open Database

Information card for entry 7153860

Preview

Coordinates	7153860.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H16 N2 O3
Calculated formula	C17 H16 N2 O3
SMILES	C(=C\c1cc(OC)ccc1)/c1c([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	8.8199 ± 0.0008 Å
b	12.7684 ± 0.0012 Å
c	13.8563 ± 0.0013 Å
α	90°
β	91.733 ± 0.002°
γ	90°
Cell volume	1559.7 ± 0.3 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 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	0.0833
Residual factor for significantly intense reflections	0.0545
Weighted residual factors for significantly intense reflections	0.1147
Weighted residual factors for all reflections included in the refinement	0.1276
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	7153860.cif
119511	2014-07-07	cif/ Updating files of 7153859, 7153860 Original log message: Adding full bibliography for 7153859--7153860.cif.	7153860.cif
115582	2014-06-04	cif/ Adding structures of 7153859, 7153860 via cif-deposit CGI script.	7153860.cif