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Information card for entry 1100376
Preview
| Coordinates | 1100376.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H27 N3 O2 |
|---|---|
| Calculated formula | C16 H26 N3 O2 |
| SMILES | [O-]C(\OC(C)(C)C)=C/C#N.N12CCC[NH+]=C1CCCCC2 |
| Title of publication | X-Ray Crystal Structures of the Enolate oftert-Butyl α-Cyanoacetate with Li^+^ or Protonated 1,8-Diazabicyclo[5.4.0]undec-7-ene (DBU-H^+^) as Gegenion. N‒H Hydrogen Bridge from DBU-H^+^ to the Enolate Oxygen Atom |
| Authors of publication | Boche, Gernot; Langlotz, Ira; Marsch, Michael; Harms, Klaus |
| Journal of publication | Chemische Berichte |
| Year of publication | 1994 |
| Journal volume | 127 |
| Journal issue | 10 |
| Pages of publication | 2059 - 2064 |
| a | 11.687 ± 0.002 Å |
| b | 12.462 ± 0.001 Å |
| c | 12.853 ± 0.002 Å |
| α | 90° |
| β | 116.23 ± 0.01° |
| γ | 90° |
| Cell volume | 1679.19 Å3 |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 177574 (current) | 2016-03-04 | cif/1/10/ (antanas@kurmis) Adding full bibliography for entries 1100375, 1100376. |
1100376.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. |
1100376.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1100376.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. |
1100376.cif |
| 853 | 2009-11-16 | cif/ Reconstructing spacegroup designators from the symmetry operators were possible. The comands used can be found in the log file reformat-spacegroups-2009.11.14.log committed with the current revision. Only lines that contained spacegroup designators were changed, and all files pass vcif test after the conversion. |
1100376.cif |
| 19 | 2008-01-26 | Changing all end-of-line codes from DOS style to UNIX style in all COD CIF files, for more convenient processing: In the cod/cif/ directory: ff \*.cif | xargs perl -i -pe 's/\r\n/\n/' |
1100376.cif |
| 14 | 2008-01-14 | Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files. |
1100376.cif |
| 13 | 2008-01-13 | Setting the svn:keywords property to "Author Date Revision URL Id" for all CIF files in the cod/cif directory. |
1100376.cif |
| 1 | 2007-11-30 | Adding all .cif files from the COD, downloaded in a Cod.zip file on 2007.02.07 (and the same Cod.zip is downloadable today, on 2007.11.29) |
1100376.cif |
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Users of the data should acknowledge the original authors of the
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