Crystallography Open Database

Information card for entry 1506166

Preview

Coordinates	1506166.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H18 O6
Calculated formula	C17 H18 O6
SMILES	O1[C@@]23[C@]4(CCC52OCCO5)C=C2[C@@](OC4=O)([C@H]1C=C3)[C@@H](O)CC2.O1[C@]23[C@@]4(CCC52OCCO5)C=C2[C@](OC4=O)([C@@H]1C=C3)[C@H](O)CC2
Title of publication	Diastereoselective [4 + 4]-photocycloaddition reactions of pyran-2-ones: rapid access to functionalized 5-8-5 skeletons.
Authors of publication	Song, Dong; McDonald, Robert; West, F. G.
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	18
Pages of publication	4075 - 4078
a	11.0011 ± 0.0013 Å
b	12.2123 ± 0.0015 Å
c	11.1592 ± 0.0013 Å
α	90°
β	97.2768 ± 0.0018°
γ	90°
Cell volume	1487.1 ± 0.3 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 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	0.0419
Residual factor for significantly intense reflections	0.0352
Weighted residual factors for significantly intense reflections	0.089
Weighted residual factors for all reflections included in the refinement	0.0945
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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.	1506166.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506166.cif
48053	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1506166, 1506167 via cif-deposit CGI script.	1506166.cif