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Information card for entry 1505841
Preview
| Coordinates | 1505841.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Chemical name | (1R,2R,4S,5S)-9-(4-hydroxymethyl-3-oxabicyclo[3.2.0]hept-2-yl)adenine |
|---|---|
| Formula | C12 H15 N5 O2 |
| Calculated formula | C12 H15 N5 O2 |
| SMILES | c1(ncnc2n(cnc12)[C@@H]1O[C@@H]([C@H]2CC[C@@H]12)CO)N |
| Title of publication | Synthesis and conformational analysis of new cyclobutane-fused nucleosides. |
| Authors of publication | Alibés, Ramon; Alvárez-Larena, Angel; de March, Pedro; Figueredo, Marta; Font, Josep; Parella, Teodor; Rustullet, Albert |
| Journal of publication | Organic letters |
| Year of publication | 2006 |
| Journal volume | 8 |
| Journal issue | 3 |
| Pages of publication | 491 - 494 |
| a | 7.873 ± 0.002 Å |
| b | 8.231 ± 0.002 Å |
| c | 18.935 ± 0.005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1227 ± 0.5 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0348 |
| Residual factor for significantly intense reflections | 0.0291 |
| Weighted residual factors for significantly intense reflections | 0.0752 |
| Weighted residual factors for all reflections included in the refinement | 0.0762 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201954 (current) | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1505841.cif |
| 194612 | 2017-03-30 | cif/1/50/58/ (antanas@kurmis) Removing the "?" symbol from the _chemical_name_systematic data item value in entry 1505841. |
1505841.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. |
1505841.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1505841.cif |
| 47780 | 2012-03-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1505841 via cif-deposit CGI script. |
1505841.cif |
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