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Information card for entry 2229445
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| Coordinates | 2229445.cif |
|---|---|
| Structure factors | 2229445.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | <i>N</i>-(2-aminophenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboximide |
|---|---|
| Chemical name | 4-(2-Aminophenyl)-10-oxa-4-azatricyclo[5.2.1.0^2,6^]dec-8-ene-3,5-dione |
| Formula | C14 H12 N2 O3 |
| Calculated formula | C14 H12 N2 O3 |
| SMILES | N1(C(=O)[C@H]2[C@@H](C1=O)[C@H]1O[C@@H]2C=C1)c1c(N)cccc1.N1(C(=O)[C@@H]2[C@H](C1=O)[C@@H]1O[C@H]2C=C1)c1c(N)cccc1 |
| Title of publication | 4-(2-Aminophenyl)-10-oxa-4-azatricyclo[5.2.1.0^2,6^]dec-8-ene-3,5-dione |
| Authors of publication | Li, Jian |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 3 |
| Pages of publication | o588 |
| a | 10.4457 ± 0.0011 Å |
| b | 8.8245 ± 0.0009 Å |
| c | 13.2114 ± 0.0015 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1217.8 ± 0.2 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 29 |
| Hermann-Mauguin space group symbol | P c a 21 |
| Hall space group symbol | P 2c -2ac |
| Residual factor for all reflections | 0.0616 |
| Residual factor for significantly intense reflections | 0.0409 |
| Weighted residual factors for significantly intense reflections | 0.0781 |
| Weighted residual factors for all reflections included in the refinement | 0.0837 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.008 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301805 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/22 Each referenced PubChem compound corresponds to the full crystal structure. |
2229445.cif 2229445.hkl |
| 181215 | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/94. |
2229445.cif 2229445.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2229445.cif 2229445.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229445.cif 2229445.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. | 2229445.cif 2229445.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229445.cif 2229445.hkl |
| 17966 | 2011-04-13 | hkl/: adding the rest of Fobs files for the recent IUCr deposit. | 2229445.cif 2229445.hkl |
| 17501 | 2011-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2229445 via cif-deposit CGI script. |
2229445.cif |
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Users of the data should acknowledge the original authors of the
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