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Information card for entry 2241433
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| Coordinates | 2241433.cif |
|---|---|
| Structure factors | 2241433.hkl |
| Original IUCr paper | HTML |
| Common name | Butylparaben isonicotinamide |
|---|---|
| Chemical name | Butyl 4-hydroxybenzoate‒isonicotinamide (1/1) |
| Formula | C17 H20 N2 O4 |
| Calculated formula | C17 H20 N2 O4 |
| SMILES | O(C(=O)c1ccc(O)cc1)CCCC.O=C(N)c1ccncc1 |
| Title of publication | Crystal structure of the co-crystal butylparaben‒isonicotinamide (1/1) |
| Authors of publication | Bhardwaj, Rajni M.; Yang, Huaiyu; Florence, Alastair J. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 1 |
| Pages of publication | 53 - 55 |
| a | 5.6257 ± 0.0006 Å |
| b | 9.8661 ± 0.0011 Å |
| c | 14.3979 ± 0.0015 Å |
| α | 90.834 ± 0.007° |
| β | 91.431 ± 0.007° |
| γ | 91.645 ± 0.007° |
| Cell volume | 798.47 ± 0.15 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.0734 |
| Residual factor for significantly intense reflections | 0.0454 |
| Weighted residual factors for significantly intense reflections | 0.1015 |
| Weighted residual factors for all reflections included in the refinement | 0.1162 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181915 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/14. |
2241433.cif 2241433.hkl |
| 176647 | 2016-02-17 | cif/ Updating files of 2241433 Original log message: Adding full bibliography for 2241433.cif. |
2241433.cif 2241433.hkl |
| 176594 | 2016-02-17 | cif/ Updating files of 2241433 Original log message: Adding full bibliography for 2241433.cif. |
2241433.cif 2241433.hkl |
| 171644 | 2015-12-20 | cif/ hkl/ Adding structures of 2241433 via cif-deposit CGI script. |
2241433.cif 2241433.hkl |
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Users of the data should acknowledge the original authors of the
structural data.