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Information card for entry 2235582
Preview
| Coordinates | 2235582.cif |
|---|---|
| Structure factors | 2235582.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 11-[1-(4-Methoxyphenyl)-4-oxo-3-phenoxyazetidin-2-yl]-14-methyl-12-oxa-8,14- diazatetracyclo[8.3.3.0^1,10^.0^2,7^]hexadeca-2(7),3,5-triene-9,13-dione |
|---|---|
| Formula | C30 H27 N3 O6 |
| Calculated formula | C30 H27 N3 O6 |
| SMILES | c1(ccc(cc1)OC)N1[C@H]([C@@H](C1=O)Oc1ccccc1)[C@@H]1[C@]23[C@](C(=O)O1)(c1c(cccc1)NC2=O)N(CC3)C.c1(ccc(cc1)OC)N1[C@@H]([C@H](C1=O)Oc1ccccc1)[C@H]1[C@@]23[C@@](C(=O)O1)(c1c(cccc1)NC2=O)N(CC3)C |
| Title of publication | 11-[1-(4-Methoxyphenyl)-4-oxo-3-phenoxyazetidin-2-yl]-14-methyl-12-oxa-8,14-diazatetracyclo[8.3.3.0^1,10^.0^2,7^]hexadeca-2(7),3,5-triene-9,13-dione |
| 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 | o2202 |
| a | 10.851 ± 0.0004 Å |
| b | 11.1669 ± 0.0004 Å |
| c | 11.2736 ± 0.0004 Å |
| α | 103.087 ± 0.002° |
| β | 97.367 ± 0.002° |
| γ | 93.402 ± 0.002° |
| Cell volume | 1314.05 ± 0.08 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0621 |
| Residual factor for significantly intense reflections | 0.0415 |
| Weighted residual factors for significantly intense reflections | 0.1016 |
| Weighted residual factors for all reflections included in the refinement | 0.1141 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| 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. |
2235582.cif 2235582.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. |
2235582.cif 2235582.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. |
2235582.cif 2235582.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235582.cif 2235582.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. | 2235582.cif 2235582.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235582.cif 2235582.hkl |
| 64052 | 2012-08-11 | cif/ Adding structures of 2235582 via cif-deposit CGI script. |
2235582.cif |
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Users of the data should acknowledge the original authors of the
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