Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2312587
Preview
Coordinates | 2312587.cif |
---|---|
Structure factors | 2312587.hkl |
Original IUCr paper | HTML |
Chemical name | 2,2,4-Trimethyl-8,9-bis(4-methylbenzenesulfonamido)-2,3-dihydro-5<i>H</i>-1,5-benzodiazepine |
---|---|
Formula | C26 H30 N4 O4 S2 |
Calculated formula | C26 H30 N4 O4 S2 |
Title of publication | Crystal structures of two unexpected products of vicinal diamines left to crystallize in acetone. |
Authors of publication | Dival, Bruno; Pitinato, Leonardo; Develly, Letícia; Oliveira, Willian X. C. |
Journal of publication | Acta crystallographica. Section C, Structural chemistry |
Year of publication | 2024 |
Journal volume | 80 |
Journal issue | 9 |
a | 30.0416 ± 0.0009 Å |
b | 9.7018 ± 0.0001 Å |
c | 24.0984 ± 0.0007 Å |
α | 90° |
β | 129.744 ± 0.005° |
γ | 90° |
Cell volume | 5400.6 ± 0.5 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 5 |
Space group number | 15 |
Hermann-Mauguin space group symbol | C 1 2/c 1 |
Hall space group symbol | -C 2yc |
Residual factor for all reflections | 0.0533 |
Residual factor for significantly intense reflections | 0.0425 |
Weighted residual factors for significantly intense reflections | 0.1176 |
Weighted residual factors for all reflections included in the refinement | 0.1262 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.067 |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
Revision | Date | Message | Files |
---|---|---|---|
294212 (current) | 2024-08-24 | cif/ hkl/ Adding structures of 2312587, 2312588 via cif-deposit CGI script. |
2312587.cif 2312587.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.