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Information card for entry 2240410
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| Coordinates | 2240410.cif |
|---|---|
| Structure factors | 2240410.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-(2-Aminophenyl)-1,3-benzoxazole |
|---|---|
| Formula | C13 H10 N2 O |
| Calculated formula | C13 H10 N2 O |
| SMILES | o1c(nc2ccccc12)c1c(N)cccc1 |
| Title of publication | Crystal structure of 2-(2-aminophenyl)-1,3-benzoxazole |
| Authors of publication | Pérez-Pérez, Imelda; Martínez-Otero, Diego; Rojas-Lima, Susana; López-Ruiz, Heraclio |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 2 |
| Pages of publication | 188 - 191 |
| a | 4.81703 ± 0.0001 Å |
| b | 14.8104 ± 0.0003 Å |
| c | 29.4801 ± 0.0006 Å |
| α | 90° |
| β | 91.3715 ± 0.0018° |
| γ | 90° |
| Cell volume | 2102.57 ± 0.07 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/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0497 |
| Residual factor for significantly intense reflections | 0.0425 |
| Weighted residual factors for significantly intense reflections | 0.1137 |
| Weighted residual factors for all reflections included in the refinement | 0.1205 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181904 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/04 |
2240410.cif 2240410.hkl |
| 181324 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/04. |
2240410.cif 2240410.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240410.cif 2240410.hkl |
| 130070 | 2015-01-23 | cif/ hkl/ Adding structures of 2240410 via cif-deposit CGI script. |
2240410.cif 2240410.hkl |
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Users of the data should acknowledge the original authors of the
structural data.