Crystallography Open Database

Information card for entry 1503865

Preview

Coordinates	1503865.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H10 O2
Calculated formula	C12 H10 O2
SMILES	O=C(OC)C(=C\c1ccccc1)\C#C
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	9.4588 ± 0.0014 Å
b	9.6985 ± 0.0014 Å
c	11.9322 ± 0.0017 Å
α	74.013 ± 0.002°
β	88.98 ± 0.003°
γ	70.029 ± 0.002°
Cell volume	985.5 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0829
Residual factor for significantly intense reflections	0.0731
Weighted residual factors for significantly intense reflections	0.1959
Weighted residual factors for all reflections included in the refinement	0.2063
Goodness-of-fit parameter for all reflections included in the refinement	0.996
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.	1503865.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503865.cif
39153	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1503865 via cif-deposit CGI script.	1503865.cif