Crystallography Open Database

Information card for entry 1504075

Preview

Coordinates	1504075.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H18 O2
Calculated formula	C16 H18 O2
SMILES	C=C=C[C@@H](c1ccccc1)[C@@]1(C(=O)CCCC1)O.C=C=C[C@H](c1ccccc1)[C@]1(C(=O)CCCC1)O
Title of publication	Acid-catalyzed skeletal rearrangement of epoxy alkynes: a fast access to highly functionalized allenes.
Authors of publication	Zheng, Zhao-Jing; Shu, Xing-Zhong; Ji, Ke-Gong; Zhao, Shu-Chun; Liang, Yong-Min
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	15
Pages of publication	3214 - 3217
a	9.971 ± 0.011 Å
b	8.96 ± 0.01 Å
c	15.88 ± 0.017 Å
α	90°
β	103.924 ± 0.016°
γ	90°
Cell volume	1377 ± 3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	3
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	0.0671
Residual factor for significantly intense reflections	0.0412
Weighted residual factors for significantly intense reflections	0.1022
Weighted residual factors for all reflections included in the refinement	0.117
Goodness-of-fit parameter for all reflections included in the refinement	1.056
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.	1504075.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1504075.cif
39352	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1504075 via cif-deposit CGI script.	1504075.cif