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Information card for entry 2230173
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| Coordinates | 2230173.cif |
|---|---|
| Structure factors | 2230173.hkl |
| Original IUCr paper | HTML |
| Common name | Ethyl 1-benzyl-1,2,3,3a,4,10b-hexahydropyrrolo[2',3':3,4]pyrrolo[1,2- <i>a</i>]benzimidazole-2-carboxylate |
|---|---|
| Chemical name | ethyl 11-benzyl-1,8,11-triazatetracyclo[7.6.0.0^2,7^.0^10,14^]pentadeca- 2(7),3,5,8-tetraene-12-carboxylate |
| Formula | C22 H23 N3 O2 |
| Calculated formula | C22 H23 N3 O2 |
| SMILES | [C@H]1(N([C@H]2c3nc4ccccc4n3C[C@H]2C1)Cc1ccccc1)C(=O)OCC.[C@@H]1(N([C@@H]2c3nc4ccccc4n3C[C@@H]2C1)Cc1ccccc1)C(=O)OCC |
| Title of publication | Ethyl 1-benzyl-1,2,3,3a,4,10b-hexahydropyrrolo[2',3':3,4]pyrrolo[1,2-<i>a</i>]benzimidazole-2-carboxylate |
| Authors of publication | Meng, Liping; Fettinger, James C.; Kurth, Mark J. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 5 |
| Pages of publication | o1214 |
| a | 9.2498 ± 0.0005 Å |
| b | 13.8999 ± 0.0007 Å |
| c | 14.2258 ± 0.0007 Å |
| α | 90° |
| β | 90.345 ± 0.001° |
| γ | 90° |
| Cell volume | 1829 ± 0.16 Å3 |
| Cell temperature | 90 ± 2 K |
| Ambient diffraction temperature | 90 ± 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 | 0.0569 |
| Residual factor for significantly intense reflections | 0.0371 |
| Weighted residual factors for significantly intense reflections | 0.0859 |
| Weighted residual factors for all reflections included in the refinement | 0.0951 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.088 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181223 (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 2/23/01. |
2230173.cif 2230173.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. |
2230173.cif 2230173.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2230173.cif 2230173.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. | 2230173.cif 2230173.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2230173.cif 2230173.hkl |
| 22560 | 2011-07-04 | hkl/ Adding Fobs files for the recent IUCr data deposition. |
2230173.cif 2230173.hkl |
| 20251 | 2011-06-03 | ../uploads/cif-deposit/cod/cif Adding structures of 2230173 via cif-deposit CGI script. |
2230173.cif |
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