Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2011379
Preview
Coordinates | 2011379.cif |
---|---|
Structure factors | 2011379.hkl |
Original IUCr paper | HTML |
Chemical name | (6R*,16R*)-9,14-Dihydro-6-methyl-6,16-methano-6H,16H-[2,4]benzo- thiazepino[3,4-d][1,3,5]benzoxadiazocine hydrobromide 0.5 dimethylformamide |
---|---|
Formula | C20.5 H22.5 Br N2.5 O1.5 S |
Calculated formula | C20.5 H22.5 Br N2.5 O1.5 S |
SMILES | c1cccc2O[C@@]3([NH+]=C4SCc5ccccc5CN4[C@@H](C3)c12)C.c1cccc2O[C@]3([NH+]=C4SCc5ccccc5CN4[C@H](C3)c12)C.[Br-].[Br-].C(=O)N(C)C |
Title of publication | (6<i>R</i>*,16<i>R</i>*)-9,14-Dihydro-6-methyl-6,16-methano-6<i>H</i>,16<i>H</i>-[2,4]benzothiazepino[3,4-<i>d</i>][1,3,5]benzoxadiazocine hydrobromide dimethylformamide hemisolvate |
Authors of publication | Kettmann, Viktor; Svetlik, Jan |
Journal of publication | Acta Crystallographica Section C |
Year of publication | 2000 |
Journal volume | 56 |
Journal issue | 9 |
Pages of publication | 1115 - 1116 |
a | 18.612 ± 0.008 Å |
b | 19.807 ± 0.009 Å |
c | 11.087 ± 0.005 Å |
α | 90° |
β | 95.94 ± 0.03° |
γ | 90° |
Cell volume | 4065 ± 3 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 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 | 0.181 |
Residual factor for significantly intense reflections | 0.063 |
Weighted residual factors for all reflections included in the refinement | 0.157 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.896 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2011379.html
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.