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Information card for entry 4027614
Preview
Coordinates | 4027614.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C13 H18 O7 |
---|---|
Calculated formula | C13 H18 O7 |
SMILES | COC(=O)[C@@H]1[C@@]2(C(=CC(=O)O2)OC)O[C@]([C@H]1C)(C)OC |
Title of publication | Syntheses of Papyracillic Acids: Application of the Tandem Chain Extension-Acylation Reaction |
Authors of publication | Jennifer R. Mazzone; Charles K. Zercher |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2012 |
Journal volume | 77 |
Pages of publication | 9171 - 9178 |
a | 8.1652 ± 0.0006 Å |
b | 12.6259 ± 0.0009 Å |
c | 14.254 ± 0.0011 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 1469.49 ± 0.19 Å3 |
Cell temperature | 300 ± 2 K |
Ambient diffraction temperature | 300 ± 2 K |
Number of distinct elements | 3 |
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 | 0.0387 |
Residual factor for significantly intense reflections | 0.0326 |
Weighted residual factors for significantly intense reflections | 0.0807 |
Weighted residual factors for all reflections included in the refinement | 0.0851 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
178455 (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 4/02/76. |
4027614.cif |
81699 | 2013-04-16 | cif/ Adding structures of 4027614 via cif-deposit CGI script. |
4027614.cif |
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Users of the data should acknowledge the original authors of the
structural data.