Crystallography Open Database

Information card for entry 1502550

Preview

Coordinates	1502550.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H11 F3 O3
Calculated formula	C11 H11 F3 O3
SMILES	FC(F)(F)[C@@H]1c2c(O[C@H]1O)c(OCC)ccc2.FC(F)(F)[C@H]1c2c(O[C@@H]1O)c(OCC)ccc2
Title of publication	Expedient preparation of trifluoromethyl-substituted benzofuranols.
Authors of publication	Morandi, Bill; Carreira, Erick M.
Journal of publication	Organic letters
Year of publication	2011
Journal volume	13
Journal issue	22
Pages of publication	5984 - 5985
a	10.3649 ± 0.0016 Å
b	13.029 ± 0.002 Å
c	8.3029 ± 0.001 Å
α	90°
β	109.022 ± 0.005°
γ	90°
Cell volume	1060 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
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	0.0533
Residual factor for significantly intense reflections	0.0376
Weighted residual factors for significantly intense reflections	0.113
Weighted residual factors for all reflections included in the refinement	0.1345
Goodness-of-fit parameter for all reflections included in the refinement	0.949
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.	1502550.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502550.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1502550.cif
35839	2012-02-26	../uploads/cif-deposit/cod/cif Adding structures of 1502550 via cif-deposit CGI script.	1502550.cif