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Information card for entry 2236595
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| Coordinates | 2236595.cif |
|---|---|
| Structure factors | 2236595.hkl |
| Original IUCr paper | HTML |
| Chemical name | 5-Amino-3-ethoxy-1,8,8-trimethyl-2-azabicyclo[2.2.2]octa-2,5-diene-4,6-dicarbonitrile |
|---|---|
| Formula | C14 H18 N4 O |
| Calculated formula | C14 H18 N4 O |
| SMILES | O(C1=N[C@@]2(C(=C(N)[C@]1(C(C2)(C)C)C#N)C#N)C)CC.O(C1=N[C@]2(C(=C(N)[C@@]1(C(C2)(C)C)C#N)C#N)C)CC |
| Title of publication | 5-Amino-3-ethoxy-1,8,8-trimethyl-2-azabicyclo[2.2.2]octa-2,5-diene-4,6-dicarbonitrile |
| Authors of publication | Chantrapromma, Suchada; Suwunwong, Thitipone; Ruanwas, Pumsak; Boonnak, Nawong; Fun, Hoong-Kun |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 9 |
| Pages of publication | o2606 - o2607 |
| a | 9.1115 ± 0.0001 Å |
| b | 12.4407 ± 0.0002 Å |
| c | 13.4945 ± 0.0002 Å |
| α | 62.945 ± 0.001° |
| β | 85.382 ± 0.001° |
| γ | 89.339 ± 0.001° |
| Cell volume | 1357.29 ± 0.04 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0627 |
| Residual factor for significantly intense reflections | 0.0474 |
| Weighted residual factors for significantly intense reflections | 0.101 |
| Weighted residual factors for all reflections included in the refinement | 0.1088 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181287 (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 2/23/65. |
2236595.cif 2236595.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. |
2236595.cif 2236595.hkl |
| 171761 | 2015-12-30 | cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_common tags with whitespace values from multiple entries in range 2. |
2236595.cif 2236595.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236595.cif 2236595.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2236595.cif 2236595.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2236595.cif 2236595.hkl |
| 70175 | 2012-12-21 | cif/ Adding structures of 2236595 via cif-deposit CGI script. |
2236595.cif |
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Users of the data should acknowledge the original authors of the
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