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Information card for entry 2237016
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| Coordinates | 2237016.cif |
|---|---|
| Structure factors | 2237016.hkl |
| Original IUCr paper | HTML |
| Chemical name | 5-Benzoyl-2-(1<i>H</i>-indol-3-yl)-4-[4-(propan-2-yl)phenyl]-4,5-dihydrofuran- 3-carbonitrile |
|---|---|
| Formula | C29 H24 N2 O2 |
| Calculated formula | C29 H24 N2 O2 |
| SMILES | O1C(=C(C#N)[C@H]([C@@H]1C(=O)c1ccccc1)c1ccc(cc1)C(C)C)c1c[nH]c2ccccc12.O1C(=C(C#N)[C@@H]([C@H]1C(=O)c1ccccc1)c1ccc(cc1)C(C)C)c1c[nH]c2ccccc12 |
| Title of publication | 5-Benzoyl-2-(1<i>H</i>-indol-3-yl)-4-[4-(propan-2-yl)phenyl]-4,5-dihydrofuran-3-carbonitrile |
| Authors of publication | Rajni Swamy, V.; Krishnakumar, R. V.; Srinivasan, N.; Gunasekaran, P.; Perumal, S. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 12 |
| Pages of publication | o3441 |
| a | 17.1073 ± 0.0004 Å |
| b | 8.123 ± 0.0002 Å |
| c | 17.616 ± 0.0004 Å |
| α | 90° |
| β | 110.325 ± 0.001° |
| γ | 90° |
| Cell volume | 2295.55 ± 0.09 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 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 | 0.0698 |
| Residual factor for significantly intense reflections | 0.0404 |
| Weighted residual factors for significantly intense reflections | 0.0992 |
| Weighted residual factors for all reflections included in the refinement | 0.115 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181292 (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 2/23/70. |
2237016.cif 2237016.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. |
2237016.cif 2237016.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2237016.cif 2237016.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. | 2237016.cif 2237016.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2237016.cif 2237016.hkl |
| 71288 | 2013-01-18 | cif/ Adding structures of 2237016 via cif-deposit CGI script. |
2237016.cif |
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Users of the data should acknowledge the original authors of the
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