Crystallography Open Database

Information card for entry 1504076

Preview

Coordinates	1504076.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H17 Cl O2
Calculated formula	C15 H17 Cl O2
SMILES	c1ccccc1[C@@H]([C@@]1(CCC[C@@]1(CC#C)O)O)Cl.c1ccccc1[C@H]([C@]1(CCC[C@]1(CC#C)O)O)Cl
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	9.4886 ± 0.0018 Å
b	8.7358 ± 0.0016 Å
c	16.598 ± 0.003 Å
α	90°
β	95.417 ± 0.009°
γ	90°
Cell volume	1369.7 ± 0.4 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	0.0514
Residual factor for significantly intense reflections	0.0373
Weighted residual factors for significantly intense reflections	0.0915
Weighted residual factors for all reflections included in the refinement	0.1003
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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.	1504076.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1504076.cif
39353	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1504076 via cif-deposit CGI script.	1504076.cif