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Information card for entry 4122994
Preview
Coordinates | 4122994.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C11 H15 N O2 |
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Calculated formula | C11 H15 N O2 |
SMILES | O[C@H]1[C@@H](c2c(NC1)cccc2)[C@@H](O)C |
Title of publication | Boron-Catalyzed Silylative Reduction of Quinolines: Selective sp(3) C-Si Bond Formation. |
Authors of publication | Gandhamsetty, Narasimhulu; Joung, Seewon; Park, Sung-Woo; Park, Sehoon; Chang, Sukbok |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2014 |
Pages of publication | 141120154130001 |
a | 5.8577 ± 0.0003 Å |
b | 6.6735 ± 0.0003 Å |
c | 12.7807 ± 0.0006 Å |
α | 90° |
β | 98.084 ± 0.003° |
γ | 90° |
Cell volume | 494.65 ± 0.04 Å3 |
Cell temperature | 130 ± 2 K |
Ambient diffraction temperature | 130 ± 2 K |
Number of distinct elements | 4 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for all reflections | 0.0635 |
Residual factor for significantly intense reflections | 0.0432 |
Weighted residual factors for significantly intense reflections | 0.0941 |
Weighted residual factors for all reflections included in the refinement | 0.1015 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.081 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
179031 (current) | 2016-03-22 | cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/29. |
4122994.cif |
130086 | 2015-01-23 | cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ | xargs -i sh -c 'cif_fix_values {} \ | cif_filter --add-cif-header {} \ | sponge {}' |
4122994.cif |
127694 | 2014-11-21 | cif/ Adding structures of 4122994 via cif-deposit CGI script. |
4122994.cif |
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Users of the data should acknowledge the original authors of the
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