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Information card for entry 2232140
Preview
| Coordinates | 2232140.cif |
|---|---|
| Structure factors | 2232140.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Methyl (9a<i>R</i>*,10<i>S</i>*,11<i>R</i>*,13a<i>S</i>*,13b<i>S</i>*)- 9-oxo-6,7,9,9a,10,11-hexahydro-5<i>H</i>,13b<i>H</i>-11,13a- epoxypyrrolo[2',1':3,4][1,4]diazepino[2,1-<i>a</i>]isoindole-10-carboxylate |
|---|---|
| Formula | C17 H18 N2 O4 |
| Calculated formula | C17 H18 N2 O4 |
| SMILES | O=C1N2CCCn3cccc3[C@H]2[C@@]23[C@H]1[C@@H]([C@@H](C=C2)O3)C(=O)OC.O=C1N2CCCn3cccc3[C@@H]2[C@]23[C@@H]1[C@H]([C@H](C=C2)O3)C(=O)OC |
| Title of publication | Methyl (9a<i>R</i>*,10<i>S</i>*,11<i>R</i>*,13a<i>S</i>*,13b<i>S</i>*)-9-oxo-6,7,9,9a,10,11-hexahydro-5<i>H</i>,13b<i>H</i>-11,13a-epoxypyrrolo[2',1':3,4][1,4]diazepino[2,1-<i>a</i>]isoindole-10-carboxylate |
| Authors of publication | Toze, Flavien A. A.; Airiyan, Inga K.; Nikitina, Eugeniya V.; Sorokina, Elena A.; Khrustalev, Victor N. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 11 |
| Pages of publication | o2852 - o2853 |
| a | 11.5817 ± 0.0012 Å |
| b | 9.0152 ± 0.001 Å |
| c | 14.8607 ± 0.0016 Å |
| α | 90° |
| β | 112.749 ± 0.002° |
| γ | 90° |
| Cell volume | 1430.9 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0423 |
| Residual factor for significantly intense reflections | 0.0372 |
| Weighted residual factors for significantly intense reflections | 0.095 |
| Weighted residual factors for all reflections included in the refinement | 0.0993 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1 |
| 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. |
2232140.cif 2232140.hkl |
| 181243 | 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 2/23/21. |
2232140.cif 2232140.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. |
2232140.cif 2232140.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232140.cif 2232140.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. | 2232140.cif 2232140.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2232140.cif 2232140.hkl |
| 30782 | 2011-12-12 | ../uploads/cif-deposit/cod/cif Adding structures of 2232140 via cif-deposit CGI script. |
2232140.cif |
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