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Information card for entry 4022095
Preview
| Coordinates | 4022095.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C31 H35 N3 O9 |
|---|---|
| Calculated formula | C31 H35 N3 O9 |
| SMILES | c1(cc(c(c(c1)C(=O)Nc1ccccc1C(=O)O[C@H](C)COC)OC)C(=O)Nc1ccccc1C(=O)O[C@H](C)COC)N |
| Title of publication | A New Class of Intramolecularly Hydrogen-Bonded Dendrons Based on a 2-Methoxyisophthalamide Repeat Unit |
| Authors of publication | Christopher J. Gabriel; Matthew P. DeMatteo; Noel M. Paul; Tomohisa Takaya; Terry L. Gustafson; Christopher M. Hadad; Jon R. Parquette |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2006 |
| Journal volume | 71 |
| Pages of publication | 9035 - 9044 |
| a | 10.87 ± 0.002 Å |
| b | 11.836 ± 0.002 Å |
| c | 13.685 ± 0.002 Å |
| α | 104.059 ± 0.006° |
| β | 112.55 ± 0.006° |
| γ | 92.755 ± 0.006° |
| Cell volume | 1557.6 ± 0.5 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0739 |
| Residual factor for significantly intense reflections | 0.0544 |
| Weighted residual factors for significantly intense reflections | 0.1426 |
| Weighted residual factors for all reflections included in the refinement | 0.1549 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 277840 (current) | 2022-09-14 | cif/ Added space group information derived from the space group operation list using the 'cif_filter' program. |
4022095.cif |
| 201982 | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4022095.cif |
| 178398 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/20. |
4022095.cif |
| 120074 | 2014-07-11 | Adding DOIs to range 4/02 structures. | 4022095.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4022095.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
4022095.cif |
| 111 | 2008-02-10 | Adding processed CIF files with datat from the J-Org-Chem-2006/. |
4022095.cif |
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Users of the data should acknowledge the original authors of the
structural data.