Crystallography Open Database

Information card for entry 1502108

Preview

Coordinates	1502108.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H16 O4
Calculated formula	C13 H16 O4
SMILES	O1C(=O)c2c(OC)cccc2[C@H](O)[C@@H]1C(C)C
Title of publication	Regiocontrolled rearrangement of isobenzofurans.
Authors of publication	Egan, Ben A.; Paradowski, Michael; Thomas, Lynne H.; Marquez, Rodolfo
Journal of publication	Organic letters
Year of publication	2011
Journal volume	13
Journal issue	8
Pages of publication	2086 - 2089
a	8.8027 ± 0.0002 Å
b	9.9264 ± 0.0002 Å
c	13.7092 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	1197.9 ± 0.04 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0258
Residual factor for significantly intense reflections	0.0245
Weighted residual factors for all reflections included in the refinement	0.0632
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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.	1502108.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502108.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1502108.cif
35430	2012-02-26	../uploads/cif-deposit/cod/cif Adding structures of 1502108 via cif-deposit CGI script.	1502108.cif