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Information card for entry 2241023
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| Coordinates | 2241023.cif |
|---|---|
| Structure factors | 2241023.hkl |
| Original paper (by DOI) | HTML |
| Common name | 12-Benzylsulfanyl-2,9-dibromo-6<i>H</i>-dibenzo[<i>b</i>,<i>g</i>]\ [1,8]naphthyridin-11-one |
|---|---|
| Chemical name | 12-Benzylsulfanyl-2,9-dibromo-6,11-dihydro-5-azatetracen-11-one |
| Formula | C23 H14 Br2 N2 O S |
| Calculated formula | C23 H14 Br2 N2 O S |
| SMILES | Brc1cc2c(cc1)[nH]c1nc3ccc(Br)cc3c(SCc3ccccc3)c1c2=O |
| Title of publication | Crystal structure of 12-benzylsulfanyl-2,9-dibromo-6<i>H</i>-dibenzo[<i>b</i>,<i>g</i>][1,8]naphthyridin-11-one |
| Authors of publication | Resch, Sebastian; Quell, Thomas; Schollmeyer, Dieter; Waldvogel, Siegfried R. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 9 |
| Pages of publication | o675 - o676 |
| a | 15.4915 ± 0.001 Å |
| b | 9.3953 ± 0.0004 Å |
| c | 13.6501 ± 0.0009 Å |
| α | 90° |
| β | 101.251 ± 0.005° |
| γ | 90° |
| Cell volume | 1948.6 ± 0.2 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.1234 |
| Residual factor for significantly intense reflections | 0.0675 |
| Weighted residual factors for significantly intense reflections | 0.1663 |
| Weighted residual factors for all reflections included in the refinement | 0.222 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181911 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/10. |
2241023.cif 2241023.hkl |
| 153585 | 2015-08-22 | cif/ hkl/ Adding structures of 2241023 via cif-deposit CGI script. |
2241023.cif 2241023.hkl |
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Users of the data should acknowledge the original authors of the
structural data.