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Information card for entry 2242567
Preview
| Coordinates | 2242567.cif |
|---|---|
| Structure factors | 2242567.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | 1,2,3,4-(1,4-Dimethoxy)-5-(1-hydroxy-4-methoxy)-pillar[5]arene–1-octanamine–water (1/1/1) |
|---|---|
| Chemical name | 10,15,19,25,27,28,31,33,34-Nonamethoxyhexacyclo[21.2.2.2^{3,6}.2^{8,11}.2^{13,16}.2^{18,21}]pentatriaconta-1(25),3(35),4,6(34),8,10,13,15,18,20,23,26,28,30,32-pentadecaen-4-ol–1-octanamine–water (1/1/1) |
| Formula | C52 H69 N O11 |
| Calculated formula | C52 H69 N O11 |
| SMILES | Oc1c2cc(OC)c(c1)Cc1c(OC)cc(c(OC)c1)Cc1c(OC)cc(c(OC)c1)Cc1c(OC)cc(c(OC)c1)Cc1c(OC)cc(c(OC)c1)C2.O.NCCCCCCCC |
| Title of publication | Single-crystal X-ray diffraction study of a host–guest system comprising monofunctionalized-hydroxy pillar[5]arene and 1-octanamine |
| Authors of publication | Al-Azemi, Talal F.; Vinodh, Mickey; Mohamod, Abdirahman A.; Alipour, Fatemeh H. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 8 |
| Pages of publication | 1117 - 1120 |
| a | 12.147 ± 0.012 Å |
| b | 12.341 ± 0.012 Å |
| c | 19.406 ± 0.019 Å |
| α | 91.433 ± 0.011° |
| β | 90.181 ± 0.011° |
| γ | 119.182 ± 0.009° |
| Cell volume | 2539 ± 4 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.1987 |
| Residual factor for significantly intense reflections | 0.0937 |
| Weighted residual factors for significantly intense reflections | 0.2706 |
| Weighted residual factors for all reflections included in the refinement | 0.3488 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.954 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2242567.cif 2242567.hkl |
| 209164 | 2018-07-20 | cif/ hkl/ Adding structures of 2242567 via cif-deposit CGI script. |
2242567.cif 2242567.hkl |
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Users of the data should acknowledge the original authors of the
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