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Information card for entry 2105044
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| Coordinates | 2105044.cif |
|---|---|
| Structure factors | 2105044.hkl |
| Original IUCr paper | HTML |
| Chemical name | 5-hydroxy-6-phenyl-5,6-dihydro-pyrrolo[3,4-b]pyridin-7-one |
|---|---|
| Formula | C13 H10 N2 O2 |
| Calculated formula | C13 H10 N2 O2 |
| SMILES | O=C1N(C(O)c2c1nccc2)c1ccccc1 |
| Title of publication | Experimental and theoretical electron-density study of three isoindole derivatives: topological and Hirshfeld surface analysis of weak intermolecular interactions |
| Authors of publication | Checińska, Lilianna; Grabowsky, Simon; Małecka, Magdalena; Rybarczyk-Pirek, Agnieszka J.; Jóźwiak, Andrzej; Paulmann, Carsten; Luger, Peter |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 6 |
| Pages of publication | 569 - 581 |
| a | 13.659 ± 0.003 Å |
| b | 6.256 ± 0.001 Å |
| c | 12.862 ± 0.003 Å |
| α | 90° |
| β | 107 ± 0.03° |
| γ | 90° |
| Cell volume | 1051 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 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 | 0.021 |
| Residual factor for significantly intense reflections | 0.019 |
| Weighted residual factors for all reflections included in the refinement | 0.034 |
| RFsqd | 0.022 |
| Goodness-of-fit parameter for all reflections included in the refinement | 2.4 |
| Diffraction radiation wavelength | 0.5 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180909 (current) | 2016-04-02 | hkl/2/10/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10/50. |
2105044.cif 2105044.hkl |
| 176768 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10. |
2105044.cif 2105044.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2105044.cif 2105044.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. | 2105044.cif 2105044.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2105044.cif 2105044.hkl |
| 31832 | 2012-01-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2105043, 2105044, 2105045 via cif-deposit CGI script. |
2105044.cif |
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Users of the data should acknowledge the original authors of the
structural data.