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Information card for entry 2300628
Preview
| Coordinates | 2300628.cif |
|---|---|
| Structure factors | 2300628.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C32 H36 N2 O7 S |
|---|---|
| Calculated formula | C32 H36 N2 O7 S |
| SMILES | S1(=O)([O-])=NC(=O)c2c1cccc2.O(C(=O)C(O)(c1ccccc1)c1ccccc1)C1C[C@@H]2[N+]3([C@H](C1)CC2)CCCC3.O |
| Title of publication | <i>CrystalCMP</i>: an easy-to-use tool for fast comparison of molecular packing |
| Authors of publication | Rohlíček, Jan; Skořepová, Eliška; Babor, Martin; Čejka, Jan |
| Journal of publication | Journal of Applied Crystallography |
| Year of publication | 2016 |
| Journal volume | 49 |
| Journal issue | 6 |
| Pages of publication | 2172 - 2183 |
| a | 13.2637 ± 0.0002 Å |
| b | 12.7583 ± 0.0002 Å |
| c | 17.5667 ± 0.0004 Å |
| α | 90° |
| β | 107.448 ± 0.002° |
| γ | 90° |
| Cell volume | 2835.9 ± 0.09 Å3 |
| Cell temperature | 190 K |
| Ambient diffraction temperature | 190 K |
| Ambient diffracton pressure | 101 kPa |
| Number of distinct elements | 5 |
| 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 | 0.0542 |
| Residual factor for significantly intense reflections | 0.0528 |
| Weighted residual factors for all reflections | 0.1347 |
| Weighted residual factors for significantly intense reflections | 0.1317 |
| Weighted residual factors for all reflections included in the refinement | 0.1347 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.918 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301808 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/30 Each referenced PubChem compound corresponds to the full crystal structure. |
2300628.cif 2300628.hkl |
| 188929 | 2016-12-06 | cif/ hkl/ Adding structures of 2300624, 2300625, 2300626, 2300627, 2300628 via cif-deposit CGI script. |
2300628.cif 2300628.hkl |
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Users of the data should acknowledge the original authors of the
structural data.