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Information card for entry 1548656
Preview
| Coordinates | 1548656.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C192 H133 Ca2 O29 P4 |
|---|---|
| Calculated formula | C192 H133 Ca2 O29 P4 |
| SMILES | [Ca]([OH2])([OH2])(OP1(=[O][Ca](OP2(=O)Oc3c(cc4ccccc4c3c3c(O2)c(cc2ccccc32)c2c3ccccc3c3ccccc3c2)c2c3ccccc3c3ccccc3c2)([OH2])([OH2])([OH2])([OH2])[OH2])Oc2c(cc3ccccc3c2c2c(O1)c(cc1ccccc21)c1c2ccccc2c2ccccc2c1)c1c2ccccc2c2ccccc2c1)([OH2])(OP1(=O)Oc2c(cc3ccccc3c2c2c(O1)c(cc1ccccc21)c1c2ccccc2c2ccccc2c1)c1c2ccccc2c2ccccc2c1)([OH2])[OH2].P1(=O)(Oc2c(cc3ccccc3c2c2c(O1)c(cc1ccccc21)c1c2ccccc2c2ccccc2c1)c1c2ccccc2c2ccccc2c1)[O-].O.O.O |
| Title of publication | Calcium(ii)-catalyzed enantioselective conjugate additions of amines. |
| Authors of publication | Uno, Brice E.; Dicken, Rachel D.; Redfern, Louis R.; Stern, Charlotte M.; Krzywicki, Greg G.; Scheidt, Karl A. |
| Journal of publication | Chemical science |
| Year of publication | 2018 |
| Journal volume | 9 |
| Journal issue | 6 |
| Pages of publication | 1634 - 1639 |
| a | 13.7157 ± 0.0004 Å |
| b | 21.388 ± 0.0007 Å |
| c | 65.483 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 19209.5 ± 1 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 99.99 K |
| Number of distinct elements | 5 |
| 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 | 0.0928 |
| Residual factor for significantly intense reflections | 0.063 |
| Weighted residual factors for significantly intense reflections | 0.1295 |
| Weighted residual factors for all reflections included in the refinement | 0.1434 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.928 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 228735 (current) | 2019-11-17 | cif/ Updating files of 1548656, 1548657 Original log message: Adding full bibliography for 1548656--1548657.cif. |
1548656.cif |
| 205057 | 2018-01-11 | cif/ Adding structures of 1548656, 1548657 via cif-deposit CGI script. |
1548656.cif |
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