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Information card for entry 4513346
Preview
| Coordinates | 4513346.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 3-(2-Methyl-4-phenyl-2,3,3a,4-tetrahydro-chromeno[4,3-c]pyrazol-3-yl)-benzonitrile |
|---|---|
| Formula | C24 H19 N3 O |
| Calculated formula | C24 H19 N3 O |
| SMILES | O1c2c(C3=NN([C@H]([C@@H]3[C@H]1c1ccccc1)c1cc(C#N)ccc1)C)cccc2.O1c2c(C3=NN([C@@H]([C@H]3[C@@H]1c1ccccc1)c1cc(C#N)ccc1)C)cccc2 |
| 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 | 8.9469 ± 0.0003 Å |
| b | 12.4892 ± 0.0005 Å |
| c | 16.8658 ± 0.0007 Å |
| α | 100.516 ± 0.004° |
| β | 90.244 ± 0.003° |
| γ | 91.525 ± 0.003° |
| Cell volume | 1852.19 ± 0.13 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0449 |
| Residual factor for significantly intense reflections | 0.0396 |
| Weighted residual factors for significantly intense reflections | 0.0992 |
| Weighted residual factors for all reflections included in the refinement | 0.1042 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4513346.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. |
4513346.cif |
| 139762 | 2015-06-30 | cif/ Adding structures of 4513346 via cif-deposit CGI script. |
4513346.cif |
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Users of the data should acknowledge the original authors of the
structural data.