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Information card for entry 2240896
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| Coordinates | 2240896.cif |
|---|---|
| Structure factors | 2240896.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3-Amino-1-(4-hydroxyphenyl)-1<i>H</i>-benzo[<i>f</i>]chromene-2-carbonitrile |
|---|---|
| Formula | C20 H14 N2 O2 |
| Calculated formula | C20 H14 N2 O2 |
| SMILES | C1(=C(C(c2c3ccccc3ccc2O1)c1ccc(cc1)O)C#N)N |
| Title of publication | Crystal structure of 3-amino-1-(4-hydroxyphenyl)-1<i>H</i>-benzo[<i>f</i>]chromene-2-carbonitrile |
| Authors of publication | Akkurt, Mehmet; Horton, Peter N.; Younes, Sabry H. H.; Mohamed, Shaaban K.; Albayati, Mustafa R. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 8 |
| Pages of publication | o536 - o537 |
| a | 12.1086 ± 0.0008 Å |
| b | 13.1418 ± 0.0009 Å |
| c | 10.1552 ± 0.0007 Å |
| α | 90° |
| β | 96.992 ± 0.001° |
| γ | 90° |
| Cell volume | 1603.97 ± 0.19 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0386 |
| Residual factor for significantly intense reflections | 0.0338 |
| Weighted residual factors for significantly intense reflections | 0.089 |
| Weighted residual factors for all reflections included in the refinement | 0.0923 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181908 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/08 |
2240896.cif 2240896.hkl |
| 139972 | 2015-07-04 | cif/ hkl/ Adding structures of 2240896 via cif-deposit CGI script. |
2240896.cif 2240896.hkl |
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Users of the data should acknowledge the original authors of the
structural data.