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Information card for entry 1507251
Preview
Coordinates | 1507251.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C20 H18 O5 |
---|---|
Calculated formula | C20 H18 O5 |
SMILES | O=C1c2c(=O)c3ccccc3oc2C[C@@H](C)[C@]21C(=O)O[C@H](C2)C(=C)C.O=C1c2c(=O)c3ccccc3oc2C[C@H](C)[C@@]21C(=O)O[C@@H](C2)C(=C)C |
Title of publication | Isoxazole ‒> benzisoxazole rearrangement promoted cascade reactions affording stereodefined polycycles. |
Authors of publication | Bode, Jeffrey W.; Uesuka, Hidehiro; Suzuki, Keisuke |
Journal of publication | Organic letters |
Year of publication | 2003 |
Journal volume | 5 |
Journal issue | 4 |
Pages of publication | 395 - 398 |
a | 6.6827 ± 0.0004 Å |
b | 9.04 ± 0.0007 Å |
c | 14.3503 ± 0.0011 Å |
α | 105.931 ± 0.003° |
β | 92.702 ± 0.004° |
γ | 101.488 ± 0.003° |
Cell volume | 812.15 ± 0.1 Å3 |
Cell temperature | 223 ± 2 K |
Ambient diffraction temperature | 223 ± 2 K |
Number of distinct elements | 3 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0511 |
Residual factor for significantly intense reflections | 0.0414 |
Weighted residual factors for significantly intense reflections | 0.1015 |
Weighted residual factors for all reflections included in the refinement | 0.1079 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.065 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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. |
1507251.cif |
131991 | 2015-02-18 | cif/1/ (antanas@koala.ibt.lt) Removing extra trailing '�%' repetitions from 38 CIFs in 1/50/. |
1507251.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 {}' |
1507251.cif |
120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1507251.cif |
53771 | 2012-04-20 | cif/ Adding structures of 1507251 via cif-deposit CGI script. |
1507251.cif |
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