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Information card for entry 2231268
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| Coordinates | 2231268.cif |
|---|---|
| Structure factors | 2231268.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>exo</i>-8-[(1<i>H</i>-Benzimidazol-2-yl)methyl]-10-oxa-8- azatricyclo[4.3.0.1^2,5^]decane-7,9-dione |
|---|---|
| Formula | C16 H15 N3 O3 |
| Calculated formula | C16 H15 N3 O3 |
| SMILES | n1c([nH]c2c1cccc2)CN1C(=O)[C@@H]2[C@@H]3O[C@@H](CC3)[C@@H]2C1=O |
| Title of publication | <i>exo</i>-4-[(1<i>H</i>-Benzimidazol-2-yl)methyl]-10-oxa-4-azatricyclo[5.2.1.0^2,6^]decane-3,5-dione |
| Authors of publication | Li, Shi-Kun; Zhang, Fan; Lv, Tian-Xi; Lin, Qiu-Yue |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 8 |
| Pages of publication | o1974 |
| a | 17.4294 ± 0.0002 Å |
| b | 48.2746 ± 0.0006 Å |
| c | 6.7947 ± 0.0001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 5717.04 ± 0.13 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 43 |
| Hermann-Mauguin space group symbol | F d d 2 |
| Hall space group symbol | F 2 -2d |
| Residual factor for significantly intense reflections | 0.0354 |
| Weighted residual factors for significantly intense reflections | 0.0802 |
| Weighted residual factors for all reflections included in the refinement | 0.0869 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181234 (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 2/23/12. |
2231268.cif 2231268.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. |
2231268.cif 2231268.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231268.cif 2231268.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. | 2231268.cif 2231268.hkl |
| 27511 | 2011-10-06 | hkl/ Committing assigned Fobs data for the recently deposited coordinates from IUCr journals. |
2231268.cif 2231268.hkl |
| 27183 | 2011-09-29 | ../uploads/cif-deposit/cod/cif Adding structures of 2231268 via cif-deposit CGI script. |
2231268.cif |
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Users of the data should acknowledge the original authors of the
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