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Information card for entry 4513349
Preview
| Coordinates | 4513349.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 2-methyl-3,4-diphenyl-2,3,3a,4-tetrahydro-chromeno [4,3-c]pyrazol-8-ol |
|---|---|
| Formula | C23 H20 N2 O2 |
| Calculated formula | C23 H20 N2 O2 |
| SMILES | CN1N=C2c3cc(O)ccc3O[C@H](c3ccccc3)[C@H]2[C@@H]1c1ccccc1.CN1N=C2c3cc(O)ccc3O[C@@H](c3ccccc3)[C@@H]2[C@H]1c1ccccc1 |
| Title of publication | Role of Crystal Packing and Weak Intermolecular Interactions in the Solid State Fluorescence ofN-Methylpyrazoline Derivatives |
| Authors of publication | Kupcewicz, Bogumiła; Małecka, Magdalena |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2015 |
| Journal volume | 15 |
| Journal issue | 8 |
| Pages of publication | 3893 |
| a | 11.7963 ± 0.0003 Å |
| b | 6.181 ± 0.0002 Å |
| c | 25.7363 ± 0.0007 Å |
| α | 90° |
| β | 100.795 ± 0.002° |
| γ | 90° |
| Cell volume | 1843.3 ± 0.09 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 | 0.0811 |
| Residual factor for significantly intense reflections | 0.0392 |
| Weighted residual factors for significantly intense reflections | 0.0747 |
| Weighted residual factors for all reflections included in the refinement | 0.0817 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.841 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176428 (current) | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
4513349.cif |
| 154565 | 2015-09-05 | cif/ Updating files of 4513345, 4513346, 4513347, 4513348, 4513349, 4513350 Original log message: Adding full bibliography for 4513345--4513350.cif. |
4513349.cif |
| 139765 | 2015-06-30 | cif/ Adding structures of 4513349 via cif-deposit CGI script. |
4513349.cif |
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