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Information card for entry 2202381
Preview
| Coordinates | 2202381.cif |
|---|---|
| Structure factors | 2202381.hkl |
| Original IUCr paper | HTML |
| Chemical name | 9, 17-Dioxa-1,3-dithiatetracyclo[18. 2. 2. 2^23, 24^. 1^25^] heptacosan-5, 7, 11,13, 15 (25), 18, 20, 23, 26 nonene |
|---|---|
| Formula | C23 H22 O2 S2 |
| Calculated formula | C23 H22 O2 S2 |
| SMILES | S1Cc2ccc(OCc3cc(ccc3)COc3ccc(CSC1)cc3)cc2 |
| Title of publication | 9,17-Dioxa-1,3-dithiatetracyclo[18.2.2.2^23,24^.1^25^]heptacosa-5,7,11,13,15-(25),18,20,23,26-nonene |
| Authors of publication | P. G. Aravindan; D. Velmurugan; M. Dhanasekaran; P. Rajakumar |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2003 |
| Journal volume | 59 |
| Journal issue | 11 |
| Pages of publication | o1677 - o1679 |
| a | 9.995 ± 0.005 Å |
| b | 10.372 ± 0.007 Å |
| c | 10.508 ± 0.005 Å |
| α | 101.84 ± 0.05° |
| β | 91.14 ± 0.05° |
| γ | 109.01 ± 0.05° |
| Cell volume | 1003.6 ± 1 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1163 |
| Residual factor for significantly intense reflections | 0.0415 |
| Weighted residual factors for significantly intense reflections | 0.1063 |
| Weighted residual factors for all reflections included in the refinement | 0.127 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.015 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|
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Users of the data should acknowledge the original authors of the
structural data.