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Information card for entry 2019621
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| Coordinates | 2019621.cif |
|---|---|
| Structure factors | 2019621.hkl |
| Original paper (by DOI) | HTML |
| Common name | Pyr-Gpn-NH-NH-Pyr |
|---|---|
| Chemical name | <i>N</i>-[(1-{2-Oxo-2-[2-(pyrazin-2-ylcarbonyl)hydrazin-1-\ yl]ethyl}cyclohexyl)methyl]pyrazine-2-carboxamide monohydrate |
| Formula | C19 H25 N7 O4 |
| Calculated formula | C19 H25 N7 O4 |
| SMILES | n1ccncc1C(=O)NCC1(CC(=O)NNC(=O)c2cnccn2)CCCCC1.O |
| Title of publication | An unusual conformation of gabapentin (Gpn) in Pyr-Gpn-NH-NH-Pyr stabilized by weak interactions |
| Authors of publication | Wani, Naiem Ahmad; Gupta, Vivek Kumar; Kant, Rajni; Aravinda, Subrayashastry; Rai, Rajkishor |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 8 |
| a | 13.6666 ± 0.0006 Å |
| b | 9.6505 ± 0.0005 Å |
| c | 15.1672 ± 0.0007 Å |
| α | 90° |
| β | 95.079 ± 0.005° |
| γ | 90° |
| Cell volume | 1992.54 ± 0.16 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1065 |
| Residual factor for significantly intense reflections | 0.0491 |
| Weighted residual factors for significantly intense reflections | 0.0774 |
| Weighted residual factors for all reflections included in the refinement | 0.0979 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.013 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181866 (current) | 2016-04-06 | hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/96. |
2019621.cif 2019621.hkl |
| 180864 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/96. |
2019621.cif 2019621.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2019621.cif 2019621.hkl |
| 120609 | 2014-07-20 | cif/ hkl/ Adding structures of 2019621 via cif-deposit CGI script. |
2019621.cif 2019621.hkl |
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Users of the data should acknowledge the original authors of the
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