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Information card for entry 2239254
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| Coordinates | 2239254.cif |
|---|---|
| Structure factors | 2239254.hkl |
| Original IUCr paper | HTML |
| Common name | 3-Diphenylaminoisobenzofuran-1(3H)-one |
|---|---|
| Chemical name | 3-(Diphenylamino)isobenzofuran-1(3<i>H</i>)-one |
| Formula | C20 H15 N O2 |
| Calculated formula | C20 H15 N O2 |
| SMILES | O=C1OC(N(c2ccccc2)c2ccccc2)c2ccccc12 |
| Title of publication | 3-(Diphenylamino)isobenzofuran-1(3<i>H</i>)-one |
| Authors of publication | Moreno-Fuquen, Rodolfo; Castillo, Juan C.; Abonia, Rodrigo; Ellena, Javier; Tenorio, Juan C. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 4 |
| Pages of publication | o490 |
| a | 19.144 ± 0.0013 Å |
| b | 8.9363 ± 0.0006 Å |
| c | 9.1111 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1558.7 ± 0.16 Å3 |
| Cell temperature | 295 K |
| Ambient diffraction temperature | 295 K |
| Number of distinct elements | 4 |
| Space group number | 29 |
| Hermann-Mauguin space group symbol | P c a 21 |
| Hall space group symbol | P 2c -2ac |
| Residual factor for all reflections | 0.0539 |
| Residual factor for significantly intense reflections | 0.0409 |
| Weighted residual factors for significantly intense reflections | 0.0981 |
| Weighted residual factors for all reflections included in the refinement | 0.1061 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.087 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181892 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/92. |
2239254.cif 2239254.hkl |
| 181311 | 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 2/23/92. |
2239254.cif 2239254.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. |
2239254.cif 2239254.hkl |
| 108826 | 2014-04-03 | cif/ hkl/ Adding structures of 2239254 via cif-deposit CGI script. |
2239254.cif 2239254.hkl |
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Users of the data should acknowledge the original authors of the
structural data.