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Information card for entry 2237759
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| Coordinates | 2237759.cif |
|---|---|
| Structure factors | 2237759.hkl |
| Original IUCr paper | HTML |
| Chemical name | 6-Amino-2-methyl-8-phenyl-1,2,3,4-tetrahydroisoquinoline-5,7-dicarbonitrile |
|---|---|
| Formula | C18 H16 N4 |
| Calculated formula | C18 H16 N4 |
| SMILES | N#Cc1c(c2ccccc2)c2CN(C)CCc2c(c1N)C#N |
| Title of publication | 6-Amino-2-methyl-8-phenyl-1,2,3,4-tetrahydroisoquinoline-5,7-dicarbonitrile |
| Authors of publication | Wang, Dao-Cai; Song, Hang; Yao, Shun |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 6 |
| Pages of publication | o929 |
| a | 17.563 ± 0.0005 Å |
| b | 6.25208 ± 0.00019 Å |
| c | 13.7963 ± 0.0004 Å |
| α | 90° |
| β | 93.209 ± 0.003° |
| γ | 90° |
| Cell volume | 1512.53 ± 0.08 Å3 |
| Cell temperature | 143 ± 0.1 K |
| Ambient diffraction temperature | 143 ± 0.1 K |
| Number of distinct elements | 3 |
| 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 | 0.0612 |
| Residual factor for significantly intense reflections | 0.0449 |
| Weighted residual factors for significantly intense reflections | 0.1002 |
| Weighted residual factors for all reflections included in the refinement | 0.1115 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181299 (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 2/23/77. |
2237759.cif 2237759.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. |
2237759.cif 2237759.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2237759.cif 2237759.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2237759.cif 2237759.hkl |
| 86423 | 2013-07-11 | cif/ Adding structures of 2237759 via cif-deposit CGI script. |
2237759.cif |
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Users of the data should acknowledge the original authors of the
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