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Information card for entry 4116817
Preview
| Coordinates | 4116817.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C28 H46 N2 O2 |
|---|---|
| Calculated formula | C28 H46 N2 O2 |
| Title of publication | Biomimetic Synthesis of (-)-Xestospongin A, (+)-Xestospongin C, (+)-Araguspongine B and the Correction of Their Absolute Configurations |
| Authors of publication | Jack E. Baldwin; Artem Melman; Victor Lee; Catherine R. Firkin; Roger C. Whitehead |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 1998 |
| Journal volume | 120 |
| Pages of publication | 8559 - 8560 |
| a | 8.62 ± 0.01 Å |
| b | 9.88 ± 0.01 Å |
| c | 15.31 ± 0.01 Å |
| α | 90° |
| β | 96.33 ± 0.01° |
| γ | 90° |
| Cell volume | 1296 ± 2 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for significantly intense reflections | 0.0311 |
| Weighted residual factors for significantly intense reflections | 0.0393 |
| Goodness-of-fit parameter for significantly intense reflections | 1.0308 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 211332 (current) | 2018-10-05 | cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter. |
4116817.cif |
| 176467 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4116817.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 {}' |
4116817.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4116817.cif |
| 72989 | 2013-02-05 | cif/ Adding structures of 4116817 via cif-deposit CGI script. |
4116817.cif |
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