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Information card for entry 1100682
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Coordinates | 1100682.cif |
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Original paper (by DOI) | HTML |
Common name | Erythroscorbamic acid |
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Formula | C6 H9 N O5 |
Calculated formula | C6 H9 N O5 |
SMILES | O1C(=O)C([NH3+])=C([O-])[C@H]1[C@H](O)CO |
Title of publication | The Structure of 2-Amino-2-deoxyascorbic acid and 2-Amino-2-deoxyerythorbic acid |
Authors of publication | Imai, Tokiko; Yoshihiro, Yokoyama; Sekine, Akiko; Uekusa, Hidediro; Ohashi, Yuji |
Journal of publication | Analytical Sciences: X-ray Structure Analysis Online |
Year of publication | 2003 |
Journal volume | 19 |
Pages of publication | x65 - x66 |
a | 8.3338 ± 0.0013 Å |
b | 10.294 ± 0.002 Å |
c | 8.029 ± 0.002 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 688.8 ± 0.2 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 2 K |
Number of distinct elements | 4 |
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 | 0.0455 |
Residual factor for significantly intense reflections | 0.0439 |
Weighted residual factors for significantly intense reflections | 0.1249 |
Weighted residual factors for all reflections included in the refinement | 0.1262 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.113 |
Diffraction radiation wavelength | 0.7107 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
176428 (current) | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
1100682.cif |
175025 | 2016-01-25 | cif/1/10/ (antanas@echidna.ibt.lt) Updating bibliography for entries 1100681, 1100682. |
1100682.cif |
130149 | 2015-01-27 | cod/ (saulius@kolibris) Deriving Hall space group symbols for 12003 CIFs using the 'cif_filter --estimate-spacegroup' command. |
1100682.cif |
35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1100682.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. |
1100682.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/' |
1100682.cif |
14 | 2008-01-14 | Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files. |
1100682.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. |
1100682.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) |
1100682.cif |
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Users of the data should acknowledge the original authors of the
structural data.