Crystallography Open Database

Information card for entry 1504129

Preview

Coordinates	1504129.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H20 O7
Calculated formula	C20 H20 O7
SMILES	O=C1O[C@@H]2[C@@H](C(=C[C@H]1C=C2C(=O)OC)C(=O)OCC)c1ccc(OC)cc1.O=C1O[C@H]2[C@H](C(=C[C@@H]1C=C2C(=O)OC)C(=O)OCC)c1ccc(OC)cc1
Title of publication	Phosphine-catalyzed [4 + 3] annulation for the synthesis of highly functionalized bicyclo[3.2.2]nonadienes.
Authors of publication	Zheng, Suqing; Lu, Xiyan
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	17
Pages of publication	3978 - 3981
a	6.9331 ± 0.0008 Å
b	8.3871 ± 0.0009 Å
c	16.424 ± 0.0019 Å
α	102.313 ± 0.002°
β	91.417 ± 0.002°
γ	97.461 ± 0.002°
Cell volume	923.81 ± 0.18 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	0.0638
Residual factor for significantly intense reflections	0.0492
Weighted residual factors for significantly intense reflections	0.1234
Weighted residual factors for all reflections included in the refinement	0.1312
Goodness-of-fit parameter for all reflections included in the refinement	0.973
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.	1504129.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1504129.cif
39395	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1504129 via cif-deposit CGI script.	1504129.cif