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Information card for entry 1504883
Preview
| Coordinates | 1504883.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C8 H12 N2 O2 |
|---|---|
| Calculated formula | C8 H12 N2 O2 |
| SMILES | N(=O)(=O)[C@H]1[C@](CCCC1)(C#N)C.N(=O)(=O)[C@@H]1[C@@](CCCC1)(C#N)C |
| Title of publication | A general one-step synthesis of beta-nitronitriles. |
| Authors of publication | Anderson, James C.; Blake, Alexander J.; Mills, Matthew; Ratcliffe, Paul D. |
| Journal of publication | Organic letters |
| Year of publication | 2008 |
| Journal volume | 10 |
| Journal issue | 18 |
| Pages of publication | 4141 - 4143 |
| a | 7.8362 ± 0.0012 Å |
| b | 9.6 ± 0.002 Å |
| c | 12.054 ± 0.002 Å |
| α | 90° |
| β | 96.508 ± 0.002° |
| γ | 90° |
| Cell volume | 900.9 ± 0.3 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.051 |
| Residual factor for significantly intense reflections | 0.0427 |
| Weighted residual factors for significantly intense reflections | 0.116 |
| Weighted residual factors for all reflections included in the refinement | 0.121 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.07 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 211332 (current) | 2018-10-05 | cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter. |
1504883.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1504883.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1504883.cif |
| 42433 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 1504883 via cif-deposit CGI script. |
1504883.cif |
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Users of the data should acknowledge the original authors of the
structural data.