Crystallography Open Database

Information card for entry 1504136

Preview

Coordinates	1504136.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H7 I O3
Calculated formula	C6 H7 I O3
SMILES	C1(=C[C@@H]([C@H]2[C@@H]([C@@H]1O)O2)O)I
Title of publication	Chemoenzymatic access to versatile epoxyquinol synthons.
Authors of publication	Pinkerton, David M.; Banwell, Martin G.; Willis, Anthony C.
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	19
Pages of publication	4290 - 4293
a	6.8869 ± 0.0002 Å
b	8.8262 ± 0.0003 Å
c	12.2911 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	747.12 ± 0.05 Å³
Cell temperature	200 K
Ambient diffraction temperature	200 K
Number of distinct elements	4
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	0.0236
Residual factor for significantly intense reflections	0.0197
Weighted residual factors for all reflections	0.0375
Weighted residual factors for significantly intense reflections	0.0356
Weighted residual factors for all reflections included in the refinement	0.0375
Goodness-of-fit parameter for all reflections included in the refinement	0.9681
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
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1504136.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1504136.cif
39400	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1504134, 1504135, 1504136 via cif-deposit CGI script.	1504136.cif