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Information card for entry 1518686
Preview
| Coordinates | 1518686.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C62 H66 Cl6 N4 O12 |
|---|---|
| Calculated formula | C62 H66 Cl6 N4 O12 |
| SMILES | n1c2Oc3c(OC)cc(cc3OC)C34CC5(c6cc(OC)c(Oc7nc(Oc8c(OC)cc(cc8OC)C89CC%10CC(CC(c%11cc(OC)c(Oc1cnc2)c(OC)c%11)(C8)C%10)C9)cnc7)c(OC)c6)CC(C3)CC(C4)C5.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl |
| Title of publication | Adamantane-based oxacyclophanes containing pyrazines: synthesis, crystal structure, and self-assembly behavior. |
| Authors of publication | Tominaga, Masahide; Kunitomi, Nobuto; Katagiri, Kosuke; Itoh, Tsutomu |
| Journal of publication | Organic letters |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 4 |
| Pages of publication | 786 - 789 |
| a | 9.8315 ± 0.0017 Å |
| b | 14.743 ± 0.003 Å |
| c | 21.249 ± 0.004 Å |
| α | 101.193 ± 0.002° |
| β | 91.334 ± 0.002° |
| γ | 94.028 ± 0.002° |
| Cell volume | 3011.8 ± 1 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0592 |
| Residual factor for significantly intense reflections | 0.0427 |
| Weighted residual factors for significantly intense reflections | 0.1042 |
| Weighted residual factors for all reflections included in the refinement | 0.1135 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.068 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1518686.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1518686.cif |
| 132983 | 2015-03-04 | cif/ Updating files of 1518685, 1518686, 1518687 Original log message: Adding full bibliography for 1518685--1518687.cif. |
1518686.cif |
| 131292 | 2015-02-07 | cif/ Adding structures of 1518685, 1518686, 1518687 via cif-deposit CGI script. |
1518686.cif |
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Users of the data should acknowledge the original authors of the
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