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Information card for entry 8102381
Preview
Coordinates | 8102381.cif |
---|
Chemical name | methyl 3,4,6-tri-O-benzyl-2-deoxy- 2-C-nitromethyl-β-D-galactopyranoside |
---|---|
Formula | C29 H33 N O7 |
Calculated formula | C29 H33 N O7 |
SMILES | [C@@H]1([C@@H]([C@H]([C@H]([C@@H](COCc2ccccc2)O1)OCc1ccccc1)OCc1ccccc1)CN(=O)=O)OC |
Title of publication | Crystal structure of methyl 3,4,6-tri-O-benzyl-2-deoxy-2-C-nitromethyl-β-D-galactopyranoside, C29H33NO7 |
Authors of publication | Elangovan Elamparuthi; Torsten Linker; Alexandra Kelling; Uwe Schilde |
Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
Year of publication | 2009 |
Journal volume | 224 |
Journal issue | 1 |
Pages of publication | 67 |
a | 24.7379 ± 0.0014 Å |
b | 10.512 ± 0.0008 Å |
c | 10.3749 ± 0.0006 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 2697.9 ± 0.3 Å3 |
Cell temperature | 210 ± 2 K |
Ambient diffraction temperature | 210 ± 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 | 0.0596 |
Residual factor for significantly intense reflections | 0.0422 |
Weighted residual factors for significantly intense reflections | 0.0978 |
Weighted residual factors for all reflections included in the refinement | 0.1054 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.95 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
176728 (current) | 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 8. |
8102381.cif |
35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8102381.cif |
13120 | 2011-03-06 | ../uploads/cif-deposit/cod/cif Adding structures of 8102381 via cif-deposit CGI script. |
8102381.cif |
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Users of the data should acknowledge the original authors of the
structural data.