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Information card for entry 8105793
Preview
| Coordinates | 8105793.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C33 H34 Br N5 O3 |
|---|---|
| Calculated formula | C33 H34 Br N5 O3 |
| SMILES | Brc1nc(ccc1)/C=N/N1C(=O)c2ccccc2C21c1cc(c(NCC)cc1Oc1cc(NCC)c(cc21)C)C.OC |
| Title of publication | Crystal structure of (E)-2-(((6-bromopyridin-2-yl)methylene)amino)-3′,6′-bis(ethylamino)-2′,7′-dimethylspiro[isoindoline-1,9′-xanthen]-3-one—methanol (1:1), C32H30N5O2Br ⋅ CH4O |
| Authors of publication | Xing, Ai-Ping; Zeng, Dai |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2019 |
| Journal volume | 234 |
| Journal issue | 4 |
| Pages of publication | 599 - 601 |
| a | 9.1179 ± 0.0002 Å |
| b | 9.3291 ± 0.0003 Å |
| c | 18.4706 ± 0.0006 Å |
| α | 91.187 ± 0.003° |
| β | 95.764 ± 0.002° |
| γ | 102.256 ± 0.002° |
| Cell volume | 1526.14 ± 0.08 Å3 |
| Cell temperature | 105.7 ± 0.5 K |
| Ambient diffraction temperature | 105.7 ± 0.5 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0371 |
| Residual factor for significantly intense reflections | 0.0357 |
| Weighted residual factors for significantly intense reflections | 0.0942 |
| Weighted residual factors for all reflections included in the refinement | 0.0954 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 277993 (current) | 2022-09-20 | cif/ Adding structures of 8105793 via cif-deposit CGI script. |
8105793.cif |
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Users of the data should acknowledge the original authors of the
structural data.