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Information card for entry 8101708
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| Coordinates | 8101708.cif |
|---|
| Common name | quinineborane ethanol hemisolvate |
|---|---|
| Chemical name | (1S,3R,4S,8S,9R)-1N-boranyl-6'-methoxy-cinchonan-9-ol ethanol hemisolvate |
| Formula | C21 H30 B N2 O2.5 |
| Calculated formula | C21 H30 B N2 O2.5 |
| Title of publication | Crystal structures of ethanol hemisolvates of (1S,3R,4S,8S,9R)-1N-boranyl-6'- methoxy-cinchonan-9-ol, C~20~H~27~BN~2~O~2~ · ½C~2~H~5~OH, and (1S,3S,4S,8S,9R)-1N-boranyl-10,11-didehydro-6'-methoxy-cinchonan-9-ol, C~20~H~25~BN~2~O~2~ · ½C~2~H~5~OH |
| Authors of publication | R. Wartchow; S. Roeper; H. M. R. Hoffmann |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2005 |
| Journal volume | 220 |
| Journal issue | 1 |
| Pages of publication | 89 - 92 |
| a | 26.759 ± 0.005 Å |
| b | 26.759 ± 0.005 Å |
| c | 7.431 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 4608.1 ± 1.7 Å3 |
| Cell temperature | 300 ± 2 K |
| Ambient diffraction temperature | 300 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 146 |
| Hermann-Mauguin space group symbol | R 3 :H |
| Hall space group symbol | R 3 |
| Residual factor for all reflections | 0.0656 |
| Residual factor for significantly intense reflections | 0.0412 |
| Weighted residual factors for all reflections | 0.0979 |
| Weighted residual factors for all reflections included in the refinement | 0.0942 |
| Goodness-of-fit parameter for all reflections | 1.162 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.419 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176466 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8. |
8101708.cif |
| 107925 | 2014-03-23 | cif/8/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page. |
8101708.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8101708.cif |
| 12447 | 2011-03-05 | ../uploads/cif-deposit/cod/cif Adding structures of 8101708 via cif-deposit CGI script. |
8101708.cif |
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