Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1554574
Preview
| Coordinates | 1554574.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | Mikki_PCM2_09_04_17 |
|---|---|
| Formula | C116 H162 Br F3 O12 |
| Calculated formula | C116 H162 Br F3 O12 |
| SMILES | O(c1cc2c(OC(=O)[C@](OC)(c3ccccc3)C(F)(F)F)cc1Cc1cc(OCC3CCCCC3)c(Cc3c(OCC4CCCCC4)cc(Cc4cc(OCC5CCCCC5)c(Cc5c(OCC6CCCCC6)cc(c(OCC6CCCCC6)c5)C2)cc4OCC2CCCCC2)c(OCC2CCCCC2)c3)cc1OCC1CCCCC1)CC1CCCCC1.C(CCCBr)CCCC |
| Title of publication | Chiral discrimination of 2-heptlyaminium salt by planar-chiral monohydroxy-functionalized pillar[5]arenes |
| Authors of publication | Al-Azemi, Talal F.; Vinodh, Mickey; Alipour, Fatemeh H.; Mohamod, Abdirahman A. |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2019 |
| Journal volume | 6 |
| Journal issue | 5 |
| Pages of publication | 603 |
| a | 15.1538 ± 0.0003 Å |
| b | 13.5668 ± 0.0003 Å |
| c | 27.2737 ± 0.0005 Å |
| α | 90° |
| β | 92.794 ± 0.002° |
| γ | 90° |
| Cell volume | 5600.5 ± 0.2 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.1467 |
| Residual factor for significantly intense reflections | 0.1071 |
| Weighted residual factors for significantly intense reflections | 0.2924 |
| Weighted residual factors for all reflections included in the refinement | 0.3259 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.079 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1554574.cif |
| 237362 | 2019-11-24 | cif/ Adding structures of 1554574, 1554575 via cif-deposit CGI script. |
1554574.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.