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Information card for entry 2234956
Preview
| Coordinates | 2234956.cif |
|---|---|
| Structure factors | 2234956.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Dimethyl 2-(22,24-dimethyl-23-oxo-8,11,14-trioxa-25- azatetracyclo[19.3.1.0^2,7^.0^15,20^]pentacosa-2,4,6,15(20),16,18- hexaen-25-yl)but-2-enedioate |
|---|---|
| Formula | C29 H33 N O8 |
| Calculated formula | C29 H33 N O8 |
| SMILES | O=C(OC)/C=C(/N1[C@H]2c3ccccc3OCCOCCOc3ccccc3[C@@H]1[C@H](C(=O)[C@H]2C)C)C(=O)OC |
| Title of publication | Dimethyl 2-[22,24-dimethyl-23-oxo-8,11,14-trioxa-25-azatetracyclo[19.3.1.0^2,7^.0^15,20^]pentacosa-2,4,6,15(20),16,18-hexaen-25-yl]but-2-enedioate |
| Authors of publication | Anh, Le Tuan; Hieu, Truong Hong; Soldatenkov, Anatoly T.; Kolyadina, Nadezhda M.; Khrustalev, Victor N. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 6 |
| Pages of publication | o1588 - o1589 |
| a | 8.8135 ± 0.0004 Å |
| b | 8.9469 ± 0.0004 Å |
| c | 18.3067 ± 0.0009 Å |
| α | 79.077 ± 0.001° |
| β | 78.218 ± 0.001° |
| γ | 69.8 ± 0.001° |
| Cell volume | 1315.05 ± 0.11 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0542 |
| Residual factor for significantly intense reflections | 0.0436 |
| Weighted residual factors for significantly intense reflections | 0.1112 |
| Weighted residual factors for all reflections included in the refinement | 0.1173 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.002 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2234956.cif 2234956.hkl |
| 181271 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/49. |
2234956.cif 2234956.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2234956.cif 2234956.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2234956.cif 2234956.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2234956.cif 2234956.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2234956.cif 2234956.hkl |
| 61573 | 2012-07-05 | cif/ Adding structures of 2234956 via cif-deposit CGI script. |
2234956.cif |
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Users of the data should acknowledge the original authors of the
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