Crystallography Open Database

Information card for entry 1503866

Preview

Coordinates	1503866.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H13 Cl O2
Calculated formula	C14 H13 Cl O2
SMILES	ClC(=C)/C(=C\C=C\c1ccccc1)C(=O)OC
Title of publication	Efficient highly selective synthesis of methyl 2-(ethynyl)alk-2(E)-enoates and 2-(1'-chlorovinyl)alk-2(Z)-enoates from 2-(methoxycarbonyl)-2,3-allenols.
Authors of publication	Deng, Youqian; Jin, Xin; Fu, Chunling; Ma, Shengming
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	10
Pages of publication	2169 - 2172
a	7.9734 ± 0.0005 Å
b	16.9107 ± 0.001 Å
c	9.8279 ± 0.0006 Å
α	90°
β	99.353 ± 0.002°
γ	90°
Cell volume	1307.54 ± 0.14 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0477
Residual factor for significantly intense reflections	0.0425
Weighted residual factors for significantly intense reflections	0.1163
Weighted residual factors for all reflections included in the refinement	0.124
Goodness-of-fit parameter for all reflections included in the refinement	1.06
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.	1503866.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503866.cif
39154	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1503866 via cif-deposit CGI script.	1503866.cif