Crystallography Open Database

Information card for entry 4101625

Preview

Coordinates	4101625.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H18 O3
Calculated formula	C14 H18 O3
SMILES	O(C12[C@H]3C=C[C@@H]1C[C@H]1C42[C@H](C3)COC4OC1)C.O(C12[C@@H]3C=C[C@H]1C[C@@H]1C42[C@@H](C3)COC4OC1)C
Title of publication	The double [3 + 2] photocycloaddition reaction.
Authors of publication	Penkett, Clive S.; Woolford, Jason A.; Day, Iain J.; Coles, Martyn P.
Journal of publication	Journal of the American Chemical Society
Year of publication	2010
Journal volume	132
Journal issue	1
Pages of publication	4 - 5
a	8.6884 ± 0.0002 Å
b	12.1203 ± 0.0003 Å
c	11.8457 ± 0.0002 Å
α	90°
β	114.301 ± 0.001°
γ	90°
Cell volume	1136.9 ± 0.04 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0421
Residual factor for significantly intense reflections	0.0388
Weighted residual factors for significantly intense reflections	0.0997
Weighted residual factors for all reflections included in the refinement	0.1022
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation probe	x-ray
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
178762 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/16.	4101625.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4101625.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4101625.cif
21832	2011-06-29	../uploads/cif-deposit/cod/cif Adding structures of 4101625 via cif-deposit CGI script.	4101625.cif