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Information card for entry 2237662
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| Coordinates | 2237662.cif |
|---|---|
| Structure factors | 2237662.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-Amino-6-methyl-5-{5-[(naphthalen-2-yloxy)methyl]-1,3,4-oxadiazol-2-ylsulfanyl}-4-(3-nitrophenyl)pyridine-3-carbonitrile |
|---|---|
| Formula | C26 H18 N6 O4 S |
| Calculated formula | C26 H18 N6 O4 S |
| SMILES | S(c1oc(nn1)COc1cc2ccccc2cc1)c1c(nc(N)c(c1c1cccc(N(=O)=O)c1)C#N)C |
| Title of publication | 2-Amino-6-methyl-5-{5-[(naphthalen-2-yloxy)methyl]-1,3,4-oxadiazol-2-ylsulfanyl}-4-(3-nitrophenyl)pyridine-3-carbonitrile |
| Authors of publication | Fun, Hoong-Kun; Chidan Kumar, C. S.; Patrao, Prescilla; Khader, A. M. A.; Kalluraya, Balakrishna |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 4 |
| Pages of publication | o491 - o492 |
| a | 9.6132 ± 0.0009 Å |
| b | 9.8928 ± 0.001 Å |
| c | 25.724 ± 0.002 Å |
| α | 83.215 ± 0.002° |
| β | 84.102 ± 0.002° |
| γ | 72.564 ± 0.002° |
| Cell volume | 2311.8 ± 0.4 Å3 |
| Cell temperature | 100 ± 1 K |
| Ambient diffraction temperature | 100 ± 0.1 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0645 |
| Residual factor for significantly intense reflections | 0.0563 |
| Weighted residual factors for significantly intense reflections | 0.1574 |
| Weighted residual factors for all reflections included in the refinement | 0.1638 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.203 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181298 (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 2/23/76. |
2237662.cif 2237662.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. |
2237662.cif 2237662.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. |
2237662.cif 2237662.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2237662.cif 2237662.hkl |
| 85408 | 2013-05-07 | cif/ Adding structures of 2237662 via cif-deposit CGI script. |
2237662.cif |
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