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Information card for entry 2018412
Preview
| Coordinates | 2018412.cif |
|---|---|
| Structure factors | 2018412.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 1-{2-[2-(1<i>H</i>-pyrrol-2-yl)propan-2-yl]pyrrolidin-1-yl}ethanone |
|---|---|
| Formula | C13 H20 N2 O |
| Calculated formula | C13 H20 N2 O |
| SMILES | O=C(N1CCCC1C(c1[nH]ccc1)(C)C)C |
| Title of publication | 2-[2-(Pyrrolidin-2-yl)propan-2-yl]-1<i>H</i>-pyrrole and its amide derivative 1-{2-[2-(1<i>H</i>-pyrrol-2-yl)propan-2-yl]pyrrolidin-1-yl}ethanone |
| Authors of publication | Journot, Guillaume; Neier, Reinhard; Stoeckli-Evans, Helen |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 3 |
| Pages of publication | o119 - o122 |
| a | 7.0746 ± 0.0006 Å |
| b | 8.1309 ± 0.0007 Å |
| c | 11.125 ± 0.0009 Å |
| α | 89.325 ± 0.007° |
| β | 88.878 ± 0.007° |
| γ | 68.222 ± 0.006° |
| Cell volume | 594.15 ± 0.09 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0801 |
| Residual factor for significantly intense reflections | 0.0619 |
| Weighted residual factors for significantly intense reflections | 0.1423 |
| Weighted residual factors for all reflections included in the refinement | 0.1518 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.078 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301798 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/01 Each referenced PubChem compound corresponds to the full crystal structure. |
2018412.cif 2018412.hkl |
| 180853 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/84. |
2018412.cif 2018412.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2018412.cif 2018412.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018412.cif 2018412.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. | 2018412.cif 2018412.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2018412.cif 2018412.hkl |
| 51035 | 2012-04-03 | ../uploads/cif-deposit/cod/cif Adding structures of 2018411, 2018412 via cif-deposit CGI script. |
2018412.cif |
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Users of the data should acknowledge the original authors of the
structural data.