Crystallography Open Database

Information card for entry 7114330

Preview

Coordinates	7114330.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Benzoic acid 5,6-dihydroxy-3,8-dioxa-tricyclo[5.1.0.0^2,4^]oct-4- ylmethyl ester
Formula	C14 H14 O6
Calculated formula	C14 H14 O6
SMILES	O[C@@H]1[C@@H](O)[C@@H]2O[C@@H]2[C@H]2O[C@@]12COC(=O)c1ccccc1
Title of publication	Cyclohexadiene-trans-diols as versatile starting material in natural product synthesis: short and efficient synthesis of iso-crotepoxide and ent-senepoxide
Authors of publication	Lorbach, Volker; Franke, Dirk; Nieger, Martin; MÃ¼ller, Michael
Journal of publication	Chemical Communications
Year of publication	2002
Journal issue	5
Pages of publication	494
a	8.8867 ± 0.0002 Å
b	11.7119 ± 0.0002 Å
c	12.0177 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	1250.8 ± 0.05 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 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	0.0221
Residual factor for significantly intense reflections	0.0214
Weighted residual factors for significantly intense reflections	0.0559
Weighted residual factors for all reflections included in the refinement	0.0563
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
180257 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/43.	7114330.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	7114330.cif
116689	2014-06-13	cif/ Adding structures of 7114329, 7114330 via cif-deposit CGI script.	7114330.cif