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Information card for entry 2312588
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Coordinates | 2312588.cif |
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Structure factors | 2312588.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-benzodiazepin-1-ium chloride 0.3-hydrate |
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Formula | C26 H31.6 Cl N4 O4.3 S2 |
Calculated formula | C26 H31.6 Cl N4 O4.3 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 | 12.0993 ± 0.0002 Å |
b | 13.4307 ± 0.0002 Å |
c | 17.3586 ± 0.0003 Å |
α | 90° |
β | 103.667 ± 0.002° |
γ | 90° |
Cell volume | 2740.94 ± 0.08 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 | 0.0488 |
Residual factor for significantly intense reflections | 0.0407 |
Weighted residual factors for significantly intense reflections | 0.1146 |
Weighted residual factors for all reflections included in the refinement | 0.1212 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.069 |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | Yes |
Revision | Date | Message | Files |
---|---|---|---|
294212 (current) | 2024-08-24 | cif/ hkl/ Adding structures of 2312587, 2312588 via cif-deposit CGI script. |
2312588.cif 2312588.hkl |
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Users of the data should acknowledge the original authors of the
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