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Information card for entry 2200646
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| Coordinates | 2200646.cif |
|---|---|
| Original IUCr paper | HTML |
| Common name | 1,3-bis(8-chlorotheophyllin-7-yl)propane |
|---|---|
| Chemical name | 1,3-bis(8-chlorotheophyllin-7-yl)propane |
| Formula | C17 H18 Cl2 N8 O4 |
| Calculated formula | C17 H18 Cl2 N8 O4 |
| Title of publication | 1,3-Bis(8-chlorotheophyllin-7-yl)propane: a molecule with no intramolecular stacking |
| Authors of publication | Maulik, Prakas R.; Avasthi, Kamlakar; Sarkhel, Sanjay; Sharon, Ashoke; Rawat, Diwan S.; Bal, Chandralata |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2001 |
| Journal volume | 57 |
| Journal issue | 12 |
| Pages of publication | o1163 - o1165 |
| a | 19.929 ± 0.001 Å |
| b | 4.3417 ± 0.0002 Å |
| c | 22.788 ± 0.002 Å |
| α | 90° |
| β | 91.4 ± 0.01° |
| γ | 90° |
| Cell volume | 1971.2 ± 0.2 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 | I 1 2/a 1 |
| Hall space group symbol | -I 2ya |
| Residual factor for all reflections | 0.047 |
| Residual factor for significantly intense reflections | 0.037 |
| Weighted residual factors for all reflections included in the refinement | 0.098 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.07 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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