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Information card for entry 2019081
Preview
| Coordinates | 2019081.cif |
|---|---|
| Structure factors | 2019081.hkl |
| Original IUCr paper | HTML |
| Chemical name | 7-Benzyl-3-<i>tert</i>-butyl-1-phenyl-4,5,6,7-tetrahydro-1<i>H</i>-spiro[pyrazolo[3,4-<i>b</i>]pyridine-5,2'-indan]-1',3'-dione |
|---|---|
| Formula | C31 H29 N3 O2 |
| Calculated formula | C31 H29 N3 O2 |
| SMILES | O=C1c2ccccc2C(=O)C21CN(Cc1ccccc1)c1c(C2)c(nn1c1ccccc1)C(C)(C)C |
| Title of publication | Hydrogen-bonded bilayers in 7-benzyl-3-<i>tert</i>-butyl-1-phenyl-4,5,6,7-tetrahydro-1<i>H</i>-spiro[pyrazolo[3,4-<i>b</i>]pyridine-5,2'-indan]-1',3'-dione |
| Authors of publication | Quiroga, Jairo; Pantoja, Dayana; Cobo, Justo; Glidewell, Christopher |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 8 |
| Pages of publication | 884 - 887 |
| a | 16.6917 ± 0.0018 Å |
| b | 5.9748 ± 0.0004 Å |
| c | 24.84 ± 0.003 Å |
| α | 90° |
| β | 91.841 ± 0.01° |
| γ | 90° |
| Cell volume | 2476 ± 0.4 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 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 | 0.0814 |
| Residual factor for significantly intense reflections | 0.0458 |
| Weighted residual factors for significantly intense reflections | 0.0968 |
| Weighted residual factors for all reflections included in the refinement | 0.1146 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180859 (current) | 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 2/01/90. |
2019081.cif 2019081.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. |
2019081.cif 2019081.hkl |
| 89416 | 2013-10-25 | cif/ (saulius@koala.ibt.lt) Adding links pointing to FOBS data to the recently deposited structures from IUCr. |
2019081.cif 2019081.hkl |
| 89414 | 2013-10-24 | cod/ (saulius@koala.ibt.lt) Adding FOBS data for the recently deposited IUCr structures. |
2019081.cif 2019081.hkl |
| 88178 | 2013-09-04 | cif/ Adding structures of 2019081 via cif-deposit CGI script. |
2019081.cif |
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Users of the data should acknowledge the original authors of the
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