Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2022839
Preview
| Coordinates | 2022839.cif |
|---|---|
| Structure factors | 2022839.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3-(Bromomethyl)-2-[1,2-dibromo-2-(6-nitrobenzo[<i>d</i>][1,3]dioxol-5-yl)ethyl]-1-(phenylsulfonyl)-1<i>H</i>-indole chloroform 0.585-solvate |
|---|---|
| Formula | C24.58 H17.58 Br3 Cl1.75 N2 O6 S |
| Calculated formula | C24.585 H17.585 Br3 Cl1.755 N2 O6 S |
| Title of publication | Crystal structure and Hirshfeld surface analysis of 3-(bromomethyl)-2-[1,2-dibromo-2-(6-nitrobenzo[d][1,3]dioxol-5-yl)ethyl]-1-(phenylsulfonyl)-1H-indole chloroform 0.585-solvate |
| Authors of publication | Achyuta, Nagaraj; Kanagasabai, Somarathinam; Vinayagam, Pavunkumar; Mohanakrishnan, Arasambattu K.; Gautham, Namasivayam; Gunasekaran, Krishnasamy |
| Journal of publication | Acta Crystallographica Section E Crystallographic Communications |
| Year of publication | 2023 |
| Journal volume | 79 |
| Journal issue | 9 |
| a | 10.0987 ± 0.0003 Å |
| b | 12.2744 ± 0.0004 Å |
| c | 12.4842 ± 0.0005 Å |
| α | 99.448 ± 0.003° |
| β | 110.701 ± 0.003° |
| γ | 100.696 ± 0.003° |
| Cell volume | 1377.27 ± 0.09 Å3 |
| Cell temperature | 100.01 ± 0.1 K |
| Ambient diffraction temperature | 100.01 ± 0.1 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0493 |
| Residual factor for significantly intense reflections | 0.0437 |
| Weighted residual factors for significantly intense reflections | 0.1271 |
| Weighted residual factors for all reflections included in the refinement | 0.1336 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.07 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 285801 (current) | 2023-08-17 | cif/ hkl/ Adding structures of 2022839 via cif-deposit CGI script. |
2022839.cif 2022839.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.