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Information card for entry 1503489
Preview
| Coordinates | 1503489.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 6-tosyl-1-oxa-6-azaspiro[3.3]heptan-3-ol |
|---|---|
| Formula | C12 H15.67 N O4.33 S |
| Calculated formula | C12 H15.6667 N O4.33333 S |
| SMILES | S(=O)(=O)(N1CC2(OCC2O)C1)c1ccc(cc1)C.O |
| Title of publication | Expanding the azaspiro[3.3]heptane family: synthesis of novel highly functionalized building blocks. |
| Authors of publication | Burkhard, Johannes A.; Guérot, Carine; Knust, Henner; Carreira, Erick M. |
| Journal of publication | Organic letters |
| Year of publication | 2012 |
| Journal volume | 14 |
| Journal issue | 1 |
| Pages of publication | 66 - 69 |
| a | 23.477 ± 0.003 Å |
| b | 23.477 ± 0.003 Å |
| c | 12.0406 ± 0.0013 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 5747.3 ± 1.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 148 |
| Hermann-Mauguin space group symbol | R -3 :H |
| Hall space group symbol | -R 3 |
| Residual factor for all reflections | 0.0648 |
| Residual factor for significantly intense reflections | 0.0518 |
| Weighted residual factors for significantly intense reflections | 0.1623 |
| Weighted residual factors for all reflections included in the refinement | 0.1772 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.299 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 198673 (current) | 2017-07-12 | cif/1/ (antanas@echidna.ibt.lt) Marking attached hydrogen atoms in entries 1502971, 1503489, 1503704, 1504813, 1520164, 1520363, 1520459, 1520462, 1520466, 1529588, 1530156, 1534213, 1534272, 1534273, 1534274, 1535498, 1535538, 1535541, 1535559, 1535777, 1535785, 1535858, 1535862, 1535947, 1540772, 1540822, 1540823, 1540910, 1541006, 1541127, 1541351, 1541503, 1541579, 1546458. |
1503489.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. |
1503489.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1503489.cif |
| 37866 | 2012-03-04 | ../uploads/cif-deposit/cod/cif Adding structures of 1503489 via cif-deposit CGI script. |
1503489.cif |
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