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Information card for entry 2300626
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| Coordinates | 2300626.cif |
|---|---|
| Structure factors | 2300626.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C28 H36 Cl N O4 |
|---|---|
| Calculated formula | C28 H36 Cl N O4 |
| SMILES | [Cl-].OC(C(=O)OC1C[C@@H]2[N+]3(CCCC3)[C@H](C1)CC2)(c1ccccc1)c1ccccc1.O=C(C)C |
| 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 | 14.912 ± 0.003 Å |
| b | 9.4993 ± 0.0016 Å |
| c | 19.407 ± 0.003 Å |
| α | 90° |
| β | 112.594 ± 0.0011° |
| γ | 90° |
| Cell volume | 2538.1 ± 0.8 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1163 |
| Residual factor for significantly intense reflections | 0.0618 |
| Weighted residual factors for all reflections | 0.1785 |
| Weighted residual factors for significantly intense reflections | 0.1561 |
| Weighted residual factors for all reflections included in the refinement | 0.1785 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.9999 |
| Diffraction radiation wavelength | 1.5418 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. |
2300626.cif 2300626.hkl |
| 288641 | 2024-01-03 | Changed data name '_iucr_refine_instructions_details_constrains' to '_iucr_refine_instructions_details_constraints' in entries 2300626, 7124968, 7124969, 7124970. |
2300626.cif 2300626.hkl |
| 188929 | 2016-12-06 | cif/ hkl/ Adding structures of 2300624, 2300625, 2300626, 2300627, 2300628 via cif-deposit CGI script. |
2300626.cif 2300626.hkl |
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Users of the data should acknowledge the original authors of the
structural data.