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Information card for entry 4024561
Preview
Coordinates | 4024561.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C14 H20 O4 |
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Calculated formula | C14 H20 O4 |
SMILES | O1C(=O)[C@@](O)([C@@H](O)C1)C12CC3CC(C1)CC(C2)C3.O1C(=O)[C@](O)([C@H](O)C1)C12CC3CC(C1)CC(C2)C3 |
Title of publication | A Concise Route to Branched Erythrono-γ-lactones. Synthesis of the Leaf-Closing Substance Potassium (\±)-(2R,3R)-2,3,4-Trihydroxy-2-methylbutanoate |
Authors of publication | Daniel Sejer Pedersen; Tony V. Robinson; Dennis K. Taylor; Edward R. T. Tiekink |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2009 |
Journal volume | 74 |
Pages of publication | 4400 - 4403 |
a | 6.374 ± 0.003 Å |
b | 6.41 ± 0.003 Å |
c | 16.59 ± 0.004 Å |
α | 91.781 ± 0.004° |
β | 96.664 ± 0.005° |
γ | 118.379 ± 0.011° |
Cell volume | 589.4 ± 0.4 Å3 |
Cell temperature | 153 ± 2 K |
Ambient diffraction temperature | 153 ± 2 K |
Number of distinct elements | 3 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.035 |
Residual factor for significantly intense reflections | 0.034 |
Weighted residual factors for significantly intense reflections | 0.083 |
Weighted residual factors for all reflections included in the refinement | 0.084 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.09 |
Diffraction radiation wavelength | 0.7107 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
178424 (current) | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/45. |
4024561.cif |
120074 | 2014-07-11 | Adding DOIs to range 4/02 structures. | 4024561.cif |
34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4024561.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. |
4024561.cif |
948 | 2010-01-19 | cif/ Adding CIFs for the Acta-Cryst-B-2009_06/ Acta-Cryst-C-2009_12/ Acta-Cryst-E-2009_12/ J-Appl-Cryst-2009_06/ J-Org-Chem-2009/ deposition. |
4024561.cif |
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