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Information card for entry 4503558
Preview
| Coordinates | 4503558.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C19 H24 N2 O3 |
|---|---|
| Calculated formula | C19 H24 N2 O3 |
| SMILES | C(=O)(C(C)c1ccc(cc1)CC(C)C)O.C(=O)(c1cnccc1)N |
| 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 | 11.652 ± 0.002 Å |
| b | 5.4473 ± 0.0011 Å |
| c | 56.607 ± 0.011 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3593 ± 1.2 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 29 |
| Hermann-Mauguin space group symbol | P c a 21 |
| Hall space group symbol | P 2c -2ac |
| Residual factor for all reflections | 0.1097 |
| Residual factor for significantly intense reflections | 0.0582 |
| Weighted residual factors for significantly intense reflections | 0.1323 |
| Weighted residual factors for all reflections included in the refinement | 0.1547 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.093 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179569 (current) | 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. |
4503558.cif |
| 132410 | 2015-02-25 | cod/ (robertas@burundukas) Replaced zero-length value of the tag '_chemical_name_systematic' with '?'. codsql 'select file, chemname from data \ where length(chemname) = 0' -NB \ | perl -ne 'print $1."\n" if /\b(\d{7})\s*$/' \ | codid2file \ | xargs perl -0777 -i -pe 's/\b_chemical_name_systematic \K \s*? ( \n ; \s*? \n ; | '\'' \s* '\'' \s*? ) (?=\n) /" " x8 . "?"/ixmse' |
4503558.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4503558.cif |
| 41627 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4503558, 4503559, 4503560 via cif-deposit CGI script. |
4503558.cif |
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