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Information card for entry 2238482
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| Coordinates | 2238482.cif |
|---|---|
| Structure factors | 2238482.hkl |
| Original IUCr paper | HTML |
| Chemical name | 6-Amino-2-(pivaloylamino)pyridinium benzoate |
|---|---|
| Formula | C17 H21 N3 O3 |
| Calculated formula | C17 H21 N3 O3 |
| SMILES | O=C(Nc1[nH+]c(N)ccc1)C(C)(C)C.[O-]C(=O)c1ccccc1 |
| Title of publication | 6-Amino-2-(pivaloylamino)pyridinium benzoate |
| Authors of publication | Checińska, Lilianna; Ośmiałowski, Borys; Valkonen, Arto |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 9 |
| Pages of publication | o1483 - o1484 |
| a | 15.1438 ± 0.0004 Å |
| b | 5.7099 ± 0.0002 Å |
| c | 18.7388 ± 0.0006 Å |
| α | 90° |
| β | 91.967 ± 0.002° |
| γ | 90° |
| Cell volume | 1619.38 ± 0.09 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 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 | 0.1398 |
| Residual factor for significantly intense reflections | 0.0655 |
| Weighted residual factors for significantly intense reflections | 0.1209 |
| Weighted residual factors for all reflections included in the refinement | 0.1411 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181306 (current) | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/84. |
2238482.cif 2238482.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2238482.cif 2238482.hkl |
| 89416 | 2013-10-25 | cif/ (saulius@koala.ibt.lt) Adding links pointing to FOBS data to the recently deposited structures from IUCr. |
2238482.cif 2238482.hkl |
| 89414 | 2013-10-24 | cod/ (saulius@koala.ibt.lt) Adding FOBS data for the recently deposited IUCr structures. |
2238482.cif 2238482.hkl |
| 88617 | 2013-10-02 | cif/ Adding structures of 2238482 via cif-deposit CGI script. |
2238482.cif |
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