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Information card for entry 2311912
Preview
| Coordinates | 2311912.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 1,2-dibutoxy-4-ethynyl-5-nitrobenzene |
|---|---|
| Formula | C16 H21 N O4 |
| Calculated formula | C16 H21 N O4 |
| SMILES | O=N(=O)c1c(cc(OCCCC)c(OCCCC)c1)C#C |
| Title of publication | Unexpected beauty and diversity in the structures of three homologous 4,5-dialkoxy-1-ethynyl-2-nitrobenzenes: the subtle interplay between intermolecular C-H...O hydrogen bonds and alkyl chain length. |
| Authors of publication | Oburn, Shalisa M.; Bosch, Eric |
| Journal of publication | Acta crystallographica. Section C, Structural chemistry |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | Pt 10 |
| Pages of publication | 814 - 819 |
| a | 8.5209 ± 0.0005 Å |
| b | 18.0914 ± 0.001 Å |
| c | 9.9579 ± 0.0005 Å |
| α | 90° |
| β | 97.967 ± 0.001° |
| γ | 90° |
| Cell volume | 1520.24 ± 0.14 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0665 |
| Residual factor for significantly intense reflections | 0.0413 |
| Weighted residual factors for significantly intense reflections | 0.0922 |
| Weighted residual factors for all reflections included in the refinement | 0.1029 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301809 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/31/ Each referenced PubChem compound corresponds to the full crystal structure. |
2311912.cif |
| 246164 | 2019-12-26 | cif/ Adding structures of 2311911, 2311912, 2311913 via cif-deposit CGI script. |
2311912.cif |
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Users of the data should acknowledge the original authors of the
structural data.