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Information card for entry 4037105
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Coordinates | 4037105.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | citreoviranol |
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Chemical name | (2'S,4'R6'S)-spiro[6,8-dimethoxyisochroman-1-one-3,6'-2'-methyloxan-4'-ol] |
Formula | C15 H18 O6 |
Calculated formula | C7.5 H9 O3.5 |
SMILES | C1(=O)c2c(C[C@@]3(C[C@@H](C[C@H](C)O3)O)O1)cc(cc2O)OC.O |
Title of publication | Total Synthesis of the Resorcyclic Acid Lactone Spiroketal Citreoviranol. |
Authors of publication | Quach, Rachelle; Furkert, Daniel P.; Brimble, Margaret A. |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2016 |
Journal volume | 81 |
Journal issue | 18 |
Pages of publication | 8343 - 8350 |
a | 7.1669 ± 0.0004 Å |
b | 7.6027 ± 0.0004 Å |
c | 13.8637 ± 0.0008 Å |
α | 94.992 ± 0.004° |
β | 92.691 ± 0.004° |
γ | 93.826 ± 0.004° |
Cell volume | 749.8 ± 0.07 Å3 |
Cell temperature | 372 ± 2 K |
Ambient diffraction temperature | 372 ± 2 K |
Number of distinct elements | 3 |
Space group number | 1 |
Hermann-Mauguin space group symbol | P 1 |
Hall space group symbol | P 1 |
Residual factor for all reflections | 0.0614 |
Residual factor for significantly intense reflections | 0.0504 |
Weighted residual factors for significantly intense reflections | 0.1203 |
Weighted residual factors for all reflections included in the refinement | 0.1279 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4037105.html
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