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Information card for entry 2019016
Preview
| Coordinates | 2019016.cif |
|---|---|
| Structure factors | 2019016.hkl |
| Original IUCr paper | HTML |
| Chemical name | (<i>RS</i>)-4-(1,3-Benzodioxol-6-yl)-4,5-dihydropyrrolo[1,2-<i>a</i>]quinoxaline |
|---|---|
| Formula | C18 H14 N2 O2 |
| Calculated formula | C18 H14 N2 O2 |
| SMILES | c1ccc2C(Nc3ccccc3n12)c1cc2OCOc2cc1 |
| Title of publication | A chain of π-stacked molecules in 4-(2-chlorophenyl)pyrrolo[1,2-<i>a</i>]quinoxaline and a hydrogen-bonded sheet in (4<i>RS</i>)-4-(1,3-1,3-benzodioxol-6-yl)-4,5-dihydropyrrolo[1,2-<i>a</i>]quinoxaline |
| Authors of publication | Castillo, Juan C.; Abonía, Rodrigo; Cobo, Justo; Glidewell, Christopher |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 5 |
| Pages of publication | 544 - 548 |
| a | 26.59 ± 0.003 Å |
| b | 6.289 ± 0.0009 Å |
| c | 17.2655 ± 0.0019 Å |
| α | 90° |
| β | 104.017 ± 0.011° |
| γ | 90° |
| Cell volume | 2801.2 ± 0.6 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0785 |
| Residual factor for significantly intense reflections | 0.0486 |
| Weighted residual factors for significantly intense reflections | 0.0999 |
| Weighted residual factors for all reflections included in the refinement | 0.1137 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.08 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180859 (current) | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/90. |
2019016.cif 2019016.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2019016.cif 2019016.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2019016.cif 2019016.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2019016.cif 2019016.hkl |
| 86816 | 2013-07-11 | cif/ Adding structures of 2019015, 2019016 via cif-deposit CGI script. |
2019016.cif |
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Users of the data should acknowledge the original authors of the
structural data.