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Information card for entry 4024775
Preview
| Coordinates | 4024775.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | N-[rel-(3aR,9bS,10R,14S)-2,3,3a,6,7,8,9,9b,11,12,13,14-Dodecahydro-2,12-diethyl-1,3,11,13-tetraoxo-10H-4,9a[3',4']-endo-pyrrolo-9aH-benz[e]isoindol-4(1H)-yl]benzamide |
|---|---|
| Formula | C27 H29 N3 O5 |
| Calculated formula | C27 H29 N3 O5 |
| SMILES | N(C12[C@H]3[C@@H](C4(C(=C1)CCCC4)[C@@H]1C(=O)N(C(=O)[C@H]21)CC)C(=O)N(C3=O)CC)C(=O)c1ccccc1.N(C12[C@@H]3[C@H](C4(C(=C1)CCCC4)[C@H]1C(=O)N(C(=O)[C@@H]21)CC)C(=O)N(C3=O)CC)C(=O)c1ccccc1 |
| Title of publication | Effect of Ring Size on the Exo/Endo Selectivity of a Thermal Double Cycloaddition of Fused Pyran-2-ones |
| Authors of publication | Krištof Kranjc; Franc Perdih; Marijan Kočevar |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2009 |
| Journal volume | 74 |
| Pages of publication | 6303 - 6306 |
| a | 7.501 ± 0.0001 Å |
| b | 14.6602 ± 0.0003 Å |
| c | 21.9638 ± 0.0005 Å |
| α | 90° |
| β | 96.394 ± 0.001° |
| γ | 90° |
| Cell volume | 2400.25 ± 0.08 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0886 |
| Residual factor for significantly intense reflections | 0.0545 |
| Weighted residual factors for significantly intense reflections | 0.137 |
| Weighted residual factors for all reflections included in the refinement | 0.1563 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| 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. |
4024775.cif |
| 178426 | 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 4/02/47. |
4024775.cif |
| 120074 | 2014-07-11 | Adding DOIs to range 4/02 structures. | 4024775.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4024775.cif |
| 17004 | 2011-03-31 | cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif | sort | xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} | > cif_filter --add-cif-header {} | > sponge {} ) 2>&1 | grep NOTE; then svn revert {}; > fi' ) & |
4024775.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
4024775.cif |
| 948 | 2010-01-19 | cif/ Adding CIFs for the Acta-Cryst-B-2009_06/ Acta-Cryst-C-2009_12/ Acta-Cryst-E-2009_12/ J-Appl-Cryst-2009_06/ J-Org-Chem-2009/ deposition. |
4024775.cif |
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