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Information card for entry 2234427
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| Coordinates | 2234427.cif |
|---|---|
| Structure factors | 2234427.hkl |
| Original IUCr paper | HTML |
| Chemical name | 5-Benzoyl-2-(1<i>H</i>-indol-3-yl)-4-(4-methylphenyl)-4,5-dihydrofuran- 3-carbonitrile |
|---|---|
| Formula | C27 H20 N2 O2 |
| Calculated formula | C27 H20 N2 O2 |
| SMILES | C(#N)C1=C(c2c3ccccc3[nH]c2)O[C@@H]([C@H]1c1ccc(C)cc1)C(=O)c1ccccc1.C(#N)C1=C(c2c3ccccc3[nH]c2)O[C@H]([C@@H]1c1ccc(C)cc1)C(=O)c1ccccc1 |
| Title of publication | 5-Benzoyl-2-(1<i>H</i>-indol-3-yl)-4-(4-methylphenyl)-4,5-dihydrofuran-3-carbonitrile |
| Authors of publication | Suresh, J.; Vishnupriya, R.; Gunasekaran, P.; Perumal, S.; Lakshman, P. L. Nilantha |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 4 |
| Pages of publication | o1124 |
| a | 9.8084 ± 0.0004 Å |
| b | 15.9553 ± 0.0007 Å |
| c | 13.8782 ± 0.0007 Å |
| α | 90° |
| β | 107.185 ± 0.002° |
| γ | 90° |
| Cell volume | 2074.92 ± 0.16 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/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0814 |
| Residual factor for significantly intense reflections | 0.0448 |
| Weighted residual factors for significantly intense reflections | 0.1106 |
| Weighted residual factors for all reflections included in the refinement | 0.1326 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181266 (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 2/23/44. |
2234427.cif 2234427.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. |
2234427.cif 2234427.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2234427.cif 2234427.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. | 2234427.cif 2234427.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2234427.cif 2234427.hkl |
| 55704 | 2012-05-05 | cif/ Adding structures of 2234427 via cif-deposit CGI script. |
2234427.cif |
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Users of the data should acknowledge the original authors of the
structural data.