Crystallography Open Database

Information card for entry 1502109

Preview

Coordinates	1502109.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H20 O4
Calculated formula	C19 H20 O4
SMILES	O(c1c2C(=O)O[C@H]([C@@H](O)c2ccc1)C(C)C)Cc1ccccc1.O(c1c2C(=O)O[C@@H]([C@H](O)c2ccc1)C(C)C)Cc1ccccc1
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	8.0746 ± 0.0001 Å
b	10.5381 ± 0.0001 Å
c	19.0147 ± 0.0003 Å
α	90°
β	98 ± 0.001°
γ	90°
Cell volume	1602.23 ± 0.04 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0761
Residual factor for significantly intense reflections	0.0461
Weighted residual factors for significantly intense reflections	0.1074
Weighted residual factors for all reflections included in the refinement	0.1261
Goodness-of-fit parameter for all reflections included in the refinement	0.923
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.	1502109.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502109.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1502109.cif
35431	2012-02-26	../uploads/cif-deposit/cod/cif Adding structures of 1502109 via cif-deposit CGI script.	1502109.cif