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Information card for entry 4025128
Preview
| Coordinates | 4025128.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | (E)-N-(5-hydroxy-6-methoxy-3-methyl-2-oxo-4-(prop-1-enyl)-2,3-dihydro- benzofuran-3-yl)-P,P-diphenylphosphinic amide |
|---|---|
| Formula | C25 H24 N O5 P |
| Calculated formula | C25 H24 N O5 P |
| SMILES | O1C(=O)C(C)(NP(=O)(c2ccccc2)c2ccccc2)c2c(/C=C/C)c(O)c(OC)cc12 |
| Title of publication | Synthesis of Methoxyfumimycin with 1,2-Addition to Ketimines |
| Authors of publication | Patrick J. Gross; Caroline E. Hartmann; Martin Nieger; Stefan Bräse |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2010 |
| Journal volume | 75 |
| Pages of publication | 229 - 232 |
| a | 10.199 ± 0.001 Å |
| b | 13.332 ± 0.001 Å |
| c | 17.8 ± 0.001 Å |
| α | 99.86 ± 0.01° |
| β | 105.95 ± 0.01° |
| γ | 103.28 ± 0.01° |
| Cell volume | 2192.7 ± 0.4 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.068 |
| Residual factor for significantly intense reflections | 0.0469 |
| Weighted residual factors for significantly intense reflections | 0.1115 |
| Weighted residual factors for all reflections included in the refinement | 0.1231 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4025128.cif |
| 192782 | 2017-03-02 | cod/ (antanas@echidna.ibt.lt) Correcting misspelt data item names by using the 'cod_correct_tags' script and the replacement file 'data/replacement-values/replacement_tags.lst' from the cod-tools repository (rev. 5004). The correction was mainly focused on removing misspelt versions of the '_publ_contact_author' loop data items. |
4025128.cif |
| 178430 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/51. |
4025128.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 {}' |
4025128.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4025128.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4025128.cif |
| 10900 | 2011-02-14 | ../uploads/cif-deposit/cod/cif Adding structures of 4025128 via cif-deposit CGI script. |
4025128.cif |
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Users of the data should acknowledge the original authors of the
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