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Information card for entry 1513400
Preview
| Coordinates | 1513400.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H24 O3 |
|---|---|
| Calculated formula | C18 H24 O3 |
| SMILES | c12c(c3c(c4c1CCCOC4)CCCOC3)CCCOC2 |
| Title of publication | Expedient Synthesis of C3-Symmetric Hexasubstituted Benzenes via Nicholas Reaction/[2 + 2 + 2] Cycloaddition. New Platforms for Molecular Recognition. |
| Authors of publication | Carrillo, Romen; Martín, Tomás; López-Rodríguez, Matías; Pinacho Crisóstomo, Fernando |
| Journal of publication | Organic letters |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 2 |
| Pages of publication | 552 - 555 |
| a | 8.676 ± 0.003 Å |
| b | 9.259 ± 0.004 Å |
| c | 10.498 ± 0.004 Å |
| α | 89.26 ± 0.03° |
| β | 76.85 ± 0.04° |
| γ | 66.87 ± 0.04° |
| Cell volume | 752.4 ± 0.6 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0424 |
| Residual factor for significantly intense reflections | 0.0404 |
| Weighted residual factors for significantly intense reflections | 0.1144 |
| Weighted residual factors for all reflections included in the refinement | 0.1162 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| 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. |
1513400.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. |
1513400.cif |
| 104494 | 2014-03-11 | cif/ Adding structures of 1513400 via cif-deposit CGI script. |
1513400.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.