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Information card for entry 7150704
Preview
| Coordinates | 7150704.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Chemical name | 1-(Phenylacetyl)-4-[(2S)-1-(phenylacetyl)-2-pyrrolidinyl]-2,3-dihydro-1H-pyrrole |
|---|---|
| Formula | C24 H26 N2 O2 |
| Calculated formula | C24 H26 N2 O2 |
| SMILES | N1(CCC(=C1)[C@H]1N(CCC1)C(=O)Cc1ccccc1)C(=O)Cc1ccccc1 |
| Title of publication | An investigation into the electrophilic cyclisation of N-acyl-pyrrolidinium ions: a facile synthesis of pyrrolo-tetrahydroisoquinolones and pyrrolo-benzazepinones |
| Authors of publication | King, Frank D.; Aliev, Abil E.; Caddick, Stephen; Copley, Royston C. B. |
| Journal of publication | Organic & Biomolecular Chemistry |
| Year of publication | 2009 |
| Journal volume | 7 |
| Journal issue | 17 |
| Pages of publication | 3561 - 3571 |
| a | 5.1252 ± 0.0001 Å |
| b | 19.681 ± 0.0002 Å |
| c | 9.804 ± 0.0001 Å |
| α | 90° |
| β | 96.1731 ± 0.0006° |
| γ | 90° |
| Cell volume | 983.19 ± 0.02 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0309 |
| Residual factor for significantly intense reflections | 0.0304 |
| Weighted residual factors for significantly intense reflections | 0.0813 |
| Weighted residual factors for all reflections included in the refinement | 0.0818 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 202017 (current) | 2017-10-14 | cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
7150704.cif |
| 180293 | 2016-03-26 | cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/07. |
7150704.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7150704.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7150704.cif |
| 1167 | 2010-05-13 | cif/ Adding data from the rest of 2009 RSC journals, Inorg-Chem-2008 and Chem-Comm-2010_18-19. |
7150704.cif |
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