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Information card for entry 7150909
Preview
| Coordinates | 7150909.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Common name | 9-Benzyl-6-(2-(diethylcarbamoyl)cyclopropyl)purine |
|---|---|
| Chemical name | 9-Benzyl-6-[2-(diethylcarbamoyl)cyclopropyl]purine |
| Formula | C20 H23 N5 O |
| Calculated formula | C20 H23 N5 O |
| SMILES | O=C(N(CC)CC)[C@@H]1[C@@H](c2ncnc3n(cnc23)Cc2ccccc2)C1.O=C(N(CC)CC)[C@H]1[C@H](c2ncnc3n(cnc23)Cc2ccccc2)C1 |
| Title of publication | Synthesis of substituted 6-cyclopropylpurine bases and nucleosides by cross-coupling reactions or cyclopropanations |
| Authors of publication | Kuchař, Martin; Pohl, Radek; Klepetářová, Blanka; Votruba, Ivan; Hocek, Michal |
| Journal of publication | Organic & Biomolecular Chemistry |
| Year of publication | 2008 |
| Journal volume | 6 |
| Journal issue | 13 |
| Pages of publication | 2377 - 2387 |
| a | 22.2791 ± 0.0002 Å |
| b | 16.203 ± 0.0001 Å |
| c | 4.98 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1797.72 ± 0.02 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 4 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0361 |
| Residual factor for significantly intense reflections | 0.0296 |
| Weighted residual factors for all reflections | 0.0402 |
| Weighted residual factors for significantly intense reflections | 0.0328 |
| Weighted residual factors for all reflections included in the refinement | 0.0328 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0836 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 202017 (current) | 2017-10-14 | cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
7150909.cif |
| 176453 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7. |
7150909.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7150909.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7150909.cif |
| 1173 | 2010-05-16 | cif/7/: adding data from Dalton-Trans-2008, New-J-Chem-2008, Org-Biomol-Chem-2008 and RSC-2008 processing. | 7150909.cif |
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