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Information card for entry 1543878
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| Coordinates | 1543878.cif |
|---|---|
| Structure factors | 1543878.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>N</i>-(Pyrazin-2-yl)adamantane-1-carboxamide |
|---|---|
| Formula | C15 H19 N3 O |
| Calculated formula | C15 H19 N3 O |
| SMILES | O=C(Nc1nccnc1)C12CC3CC(C1)CC(C2)C3 |
| Title of publication | <i>N</i>-(Pyrazin-2-yl)adamantane-1-carboxamide |
| Authors of publication | Dziuk, Błażej; Ośmiałowski, Borys; Ejsmont, Krzysztof; Zarychta, Bartosz |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 8 |
| Pages of publication | x161258 |
| a | 27.3649 ± 0.0009 Å |
| b | 9.496 ± 0.0003 Å |
| c | 10.0932 ± 0.0003 Å |
| α | 90° |
| β | 97.371 ± 0.003° |
| γ | 90° |
| Cell volume | 2601.12 ± 0.14 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0399 |
| Residual factor for significantly intense reflections | 0.0318 |
| Weighted residual factors for significantly intense reflections | 0.0803 |
| Weighted residual factors for all reflections included in the refinement | 0.0821 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 185720 (current) | 2016-08-10 | cif/ hkl/ Adding structures of 1543878 via cif-deposit CGI script. |
1543878.cif 1543878.hkl |
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Users of the data should acknowledge the original authors of the
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