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Information card for entry 7114329
Preview
Coordinates | 7114329.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | 4,5-Dihydroxy-7-oxa-bicyclo[4.1.0]hept-2-ene-3-carboxylic acid methyl ester |
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Formula | C8 H10 O5 |
Calculated formula | C8 H10 O5 |
SMILES | [C@@H]1(O)[C@@H](O)[C@H]2O[C@H]2C=C1C(=O)OC |
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; Müller, Michael |
Journal of publication | Chemical Communications |
Year of publication | 2002 |
Journal issue | 5 |
Pages of publication | 494 |
a | 8.614 ± 0.0002 Å |
b | 4.5655 ± 0.0001 Å |
c | 11.0991 ± 0.0004 Å |
α | 90° |
β | 112.515 ± 0.002° |
γ | 90° |
Cell volume | 403.23 ± 0.02 Å3 |
Cell temperature | 123 ± 2 K |
Ambient diffraction temperature | 123 ± 2 K |
Number of distinct elements | 3 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for all reflections | 0.0294 |
Residual factor for significantly intense reflections | 0.029 |
Weighted residual factors for significantly intense reflections | 0.0772 |
Weighted residual factors for all reflections included in the refinement | 0.0776 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.097 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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. |
7114329.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 {}' |
7114329.cif |
116689 | 2014-06-13 | cif/ Adding structures of 7114329, 7114330 via cif-deposit CGI script. |
7114329.cif |
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