Crystallography Open Database

Information card for entry 1503922

Preview

Coordinates	1503922.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H7 Cl N2
Calculated formula	C10 H7 Cl N2
SMILES	Clc1ccc(cc1)C1(N=C1C)C#N
Title of publication	Simple conversion of enamines to 2H-azirines and their rearrangements under thermal conditions.
Authors of publication	Li, Xiaoxun; Du, Yunfei; Liang, Zhidan; Li, Xiangke; Pan, Yan; Zhao, Kang
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	12
Pages of publication	2643 - 2646
a	9.958 ± 0.002 Å
b	14.194 ± 0.003 Å
c	6.82 ± 0.0014 Å
α	90°
β	109.25 ± 0.03°
γ	90°
Cell volume	910.1 ± 0.4 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 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	0.0368
Residual factor for significantly intense reflections	0.0295
Weighted residual factors for significantly intense reflections	0.0853
Weighted residual factors for all reflections included in the refinement	0.0888
Goodness-of-fit parameter for all reflections included in the refinement	1.131
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1503922.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503922.cif
39193	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1503922 via cif-deposit CGI script.	1503922.cif