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Information card for entry 2230605
Preview
| Coordinates | 2230605.cif |
|---|---|
| Structure factors | 2230605.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (±)-4a-(4-Nitrobenzyl)-2,3,4,4a-tetrahydro-1<i>H</i>-carbazole |
|---|---|
| Formula | C19 H18 N2 O2 |
| Calculated formula | C19 H18 N2 O2 |
| SMILES | N1=C2C(c3ccccc13)(Cc1ccc(N(=O)=O)cc1)CCCC2 |
| Title of publication | (±)-4a-(4-Nitrobenzyl)-2,3,4,4a-tetrahydro-1<i>H</i>-carbazole |
| Authors of publication | Zhou, Hua; Ou, Shi-Yi; Yan, Ri-An; Liao, Xiao-Jian |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 7 |
| Pages of publication | o1573 |
| a | 8.7266 ± 0.0003 Å |
| b | 16.6916 ± 0.0006 Å |
| c | 11.0857 ± 0.0004 Å |
| α | 90° |
| β | 105.79 ± 0.004° |
| γ | 90° |
| Cell volume | 1553.82 ± 0.1 Å3 |
| Cell temperature | 295 K |
| Ambient diffraction temperature | 295 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 | 0.0498 |
| Residual factor for significantly intense reflections | 0.0424 |
| Weighted residual factors for significantly intense reflections | 0.1091 |
| Weighted residual factors for all reflections included in the refinement | 0.1162 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| 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. |
2230605.cif 2230605.hkl |
| 181228 | 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 2/23/06. |
2230605.cif 2230605.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. |
2230605.cif 2230605.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2230605.cif 2230605.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. | 2230605.cif 2230605.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2230605.cif 2230605.hkl |
| 23417 | 2011-08-08 | hkl/ Adding Fobs data for the recently deposited coordinates from IUCr. |
2230605.cif 2230605.hkl |
| 22909 | 2011-08-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2230605 via cif-deposit CGI script. |
2230605.cif |
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Users of the data should acknowledge the original authors of the
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