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Information card for entry 8106402
Preview
| Coordinates | 8106402.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C17 H21 Br N2 O2 |
|---|---|
| Calculated formula | C17 H21 Br N2 O2 |
| SMILES | [Br-].c1(cccc2c1n1c(cc2)c[n+](c1)CCO)OCCCC |
| Title of publication | The crystal structure of 9-butoxy-2-(hydroxymethyl)-2H-imidazo[1,5-a]quinolin-10-ium bromide, C17H21O2N2Br |
| Authors of publication | Bo, Zhao; Shilu, Zhang |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2018 |
| Journal volume | 233 |
| Journal issue | 6 |
| Pages of publication | 1069 - 1070 |
| a | 20.179 ± 0.012 Å |
| b | 10.902 ± 0.007 Å |
| c | 15.026 ± 0.009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3306 ± 4 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 60 |
| Hermann-Mauguin space group symbol | P b c n |
| Hall space group symbol | -P 2n 2ab |
| Residual factor for all reflections | 0.0977 |
| Residual factor for significantly intense reflections | 0.0465 |
| Weighted residual factors for significantly intense reflections | 0.107 |
| Weighted residual factors for all reflections included in the refinement | 0.1276 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.018 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 279905 (current) | 2022-12-15 | cif/ Adding structures of 8106402 via cif-deposit CGI script. |
8106402.cif |
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