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Information card for entry 2019433
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| Coordinates | 2019433.cif |
|---|---|
| Structure factors | 2019433.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-Ethoxy-4-(3-nitrophenyl)-5,6,7,8,9,10-hexahydrocycloocta[<i>b</i>]pyridine-3-carbonitrile |
|---|---|
| Formula | C20 H21 N3 O3 |
| Calculated formula | C20 H21 N3 O3 |
| SMILES | c12CCCCCCc1c(c(c(n2)OCC)C#N)c1cccc(c1)N(=O)=O |
| Title of publication | C—H···O and C—H···N interactions in three hexahydrocycloocta[<i>b</i>]pyridine-3-carbonitriles |
| Authors of publication | Vishnupriya, R.; Suresh, J.; Maharani, S.; Kumar, R. Ranjith |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 2 |
| Pages of publication | 236 - 240 |
| a | 13.2948 ± 0.0006 Å |
| b | 11.0251 ± 0.0004 Å |
| c | 14.0788 ± 0.0005 Å |
| α | 90° |
| β | 117.566 ± 0.002° |
| γ | 90° |
| Cell volume | 1829.36 ± 0.13 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0593 |
| Residual factor for significantly intense reflections | 0.0434 |
| Weighted residual factors for significantly intense reflections | 0.1192 |
| Weighted residual factors for all reflections included in the refinement | 0.1301 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.068 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181864 (current) | 2016-04-06 | hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/94. |
2019433.cif 2019433.hkl |
| 180862 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/94. |
2019433.cif 2019433.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2019433.cif 2019433.hkl |
| 107921 | 2014-03-23 | cif/ hkl/ Adding structures of 2019432, 2019433, 2019434 via cif-deposit CGI script. |
2019433.cif 2019433.hkl |
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