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Information card for entry 4503559
Preview
| Coordinates | 4503559.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H24 N2 O3 |
|---|---|
| Calculated formula | C19 H24 N2 O3 |
| SMILES | O=C(O)[C@@H](C)c1ccc(cc1)CC(C)C.O=C(N)c1cnccc1 |
| Title of publication | Applying Hot-Stage Microscopy to Co-Crystal Screening: A Study of Nicotinamide with Seven Active Pharmaceutical Ingredients |
| Authors of publication | Berry, David J.; Seaton, Colin C.; Clegg, William; Harrington, Ross W.; Coles, Simon J.; Horton, Peter N.; Hursthouse, Michael B.; Storey, Richard; Jones, William; Friščić, Tomislav; Blagden, Nicholas |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2008 |
| Journal volume | 8 |
| Journal issue | 5 |
| Pages of publication | 1697 |
| a | 5.411 ± 0.0006 Å |
| b | 55.883 ± 0.006 Å |
| c | 11.9006 ± 0.0013 Å |
| α | 90° |
| β | 90.004 ± 0.002° |
| γ | 90° |
| Cell volume | 3598.5 ± 0.7 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 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 | 0.0582 |
| Residual factor for significantly intense reflections | 0.0507 |
| Weighted residual factors for significantly intense reflections | 0.1331 |
| Weighted residual factors for all reflections included in the refinement | 0.138 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| Diffraction radiation wavelength | 0.6926 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4503559.cif |
| 179569 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/35. |
4503559.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4503559.cif |
| 41627 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4503558, 4503559, 4503560 via cif-deposit CGI script. |
4503559.cif |
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Users of the data should acknowledge the original authors of the
structural data.