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Information card for entry 2235583
Preview
| Coordinates | 2235583.cif |
|---|---|
| Structure factors | 2235583.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Methyl 11-hydroxy-9-[1-(4-methoxyphenyl)-4-oxo-3-phenoxyazetidin-2-yl]-18-oxo- 10-oxa-2-azapentacyclo[9.7.0.0^1,8^.0^2,6^.0^12,17^]octadeca-12(17),13,15- triene-8-carboxylate |
|---|---|
| Formula | C34 H32 N2 O8 |
| Calculated formula | C34 H32 N2 O8 |
| SMILES | c1(ccc(cc1)OC)N1[C@@H]([C@H](C1=O)Oc1ccccc1)[C@H]1[C@@]2([C@]3([C@](c4ccccc4C3=O)(O1)O)N1CCC[C@H]1C2)C(=O)OC.c1(ccc(cc1)OC)N1[C@H]([C@@H](C1=O)Oc1ccccc1)[C@@H]1[C@]2([C@@]3([C@@](c4ccccc4C3=O)(O1)O)N1CCC[C@@H]1C2)C(=O)OC |
| Title of publication | Methyl 11-hydroxy-9-[1-(4-methoxyphenyl)-4-oxo-3-phenoxyazetidin-2-yl]-18-oxo-10-oxa-2-azapentacyclo[9.7.0.0^1,8^.0^2,6^.0^12,17^]octadeca-12(17),13,15-triene-8-carboxylate |
| Authors of publication | Sundaramoorthy, S.; Rajesh, R.; Raghunathan, R.; Velmurugan, D. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 7 |
| Pages of publication | o2200 - o2201 |
| a | 11.4251 ± 0.0013 Å |
| b | 7.8362 ± 0.0008 Å |
| c | 32.041 ± 0.004 Å |
| α | 90° |
| β | 91.313 ± 0.008° |
| γ | 90° |
| Cell volume | 2867.9 ± 0.6 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 | 0.1446 |
| Residual factor for significantly intense reflections | 0.0544 |
| Weighted residual factors for significantly intense reflections | 0.108 |
| Weighted residual factors for all reflections included in the refinement | 0.1411 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.988 |
| 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. |
2235583.cif 2235583.hkl |
| 181277 | 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 2/23/55. |
2235583.cif 2235583.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. |
2235583.cif 2235583.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235583.cif 2235583.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. | 2235583.cif 2235583.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235583.cif 2235583.hkl |
| 64053 | 2012-08-11 | cif/ Adding structures of 2235583 via cif-deposit CGI script. |
2235583.cif |
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Users of the data should acknowledge the original authors of the
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