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Information card for entry 7103857
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| Coordinates | 7103857.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 5-(2,5-Dimethyl-phenyl)-3,3-diphenyl-1-thia-5-aza- spiro(3.4)octan-6-one |
|---|---|
| Formula | C29 H32 N O S |
| Calculated formula | C29 H25 N O S |
| Title of publication | Diastereoselective Photocycloaddition of Axially Chiral Monothiosuccinimides to 1,1-Diphenylethylene |
| Authors of publication | Masami Sakamoto; Tsutomu Fujita; Takashi Mino; Tomoko Ohtake; Ayako Saitoh; Masaki Shigekura |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2003 |
| a | 9.851 ± 0.003 Å |
| b | 9.336 ± 0.002 Å |
| c | 27.569 ± 0.009 Å |
| α | 90° |
| β | 107.6 ± 0.09° |
| γ | 90° |
| Cell volume | 2417.1 ± 1.2 Å3 |
| Cell temperature | 298 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.084 |
| Residual factor for significantly intense reflections | 0.068 |
| Weighted residual factors for all reflections | 0.186 |
| Weighted residual factors for significantly intense reflections | 0.184 |
| Weighted residual factors for all reflections included in the refinement | 0.184 |
| Goodness-of-fit parameter for all reflections | 1.521 |
| Goodness-of-fit parameter for significantly intense reflections | 1.166 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.166 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 211332 (current) | 2018-10-05 | cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter. |
7103857.cif |
| 176453 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7. |
7103857.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7103857.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7103857.cif |
| 17004 | 2011-03-31 | cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif | sort | xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} | > cif_filter --add-cif-header {} | > sponge {} ) 2>&1 | grep NOTE; then svn revert {}; > fi' ) & |
7103857.cif |
| 5312 | 2011-01-03 | cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version. |
7103857.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
7103857.cif |
| 823 | 2009-09-25 | cif/ Depositing information from the Chem-Comm-2003_01-17 and J-Org-Chem-2007_13-20 publications. |
7103857.cif |
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