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Information card for entry 2237453
Preview
| Coordinates | 2237453.cif |
|---|---|
| Structure factors | 2237453.hkl |
| Original IUCr paper | HTML |
| Chemical name | Methyl 11-hydroxy-9-[1-(4-methoxyphenyl)-4-oxo-3-phenylazetidin-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 O7 |
| Calculated formula | C34 H32 N2 O7 |
| SMILES | COc1ccc(cc1)N1[C@@H]([C@H](C1=O)c1ccccc1)[C@H]1[C@@]2([C@@]3(C(=O)c4ccccc4[C@@]3(O1)O)N1[C@H](C2)CCC1)C(=O)OC.COc1ccc(cc1)N1[C@H]([C@@H](C1=O)c1ccccc1)[C@@H]1[C@]2([C@]3(C(=O)c4ccccc4[C@]3(O1)O)N1[C@@H](C2)CCC1)C(=O)OC |
| Title of publication | Methyl 11-hydroxy-9-[1-(4-methoxyphenyl)-4-oxo-3-phenylazetidin-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 | Suhitha, Sivasubramanian; Srinivasan, Thothadri; Rajesh, Raju; Raghunathan, Raghavachary; Velmurugan, Devadasan |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 3 |
| Pages of publication | o438 - o439 |
| a | 10.903 ± 0.0005 Å |
| b | 11.8792 ± 0.0005 Å |
| c | 22.4457 ± 0.001 Å |
| α | 90° |
| β | 93.963 ± 0.003° |
| γ | 90° |
| Cell volume | 2900.2 ± 0.2 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 | 0.0744 |
| Residual factor for significantly intense reflections | 0.0465 |
| Weighted residual factors for significantly intense reflections | 0.111 |
| Weighted residual factors for all reflections included in the refinement | 0.1267 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.016 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181296 (current) | 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 2/23/74. |
2237453.cif 2237453.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. |
2237453.cif 2237453.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2237453.cif 2237453.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2237453.cif 2237453.hkl |
| 78733 | 2013-04-02 | cif/ Adding structures of 2237453 via cif-deposit CGI script. |
2237453.cif |
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