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Information card for entry 4033228
Preview
Coordinates | 4033228.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C19 H18 O6 |
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Calculated formula | C19 H18 O6 |
SMILES | O1[C@H]2[C@]34C(=C(C=C)[C@@H]1C[C@@H]1O[C@H]4C4=C([C@H]21)CCOC4=O)CCOC3=O.O1[C@@H]2[C@@]34C(=C(C=C)[C@H]1C[C@H]1O[C@@H]4C4=C([C@@H]21)CCOC4=O)CCOC3=O |
Title of publication | Sweritranslactones A-C: Unusual Skeleton Secoiridoid Dimers via [4 + 2] Cycloaddition from Swertiamarin. |
Authors of publication | Liu, Lu; Xu, Guan-Ling; Ma, Xiao-Xia; Khan, Afsar; Tan, Wen-Hong; Yang, Zhu-Ya; Zhou, Zhi-Hong |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2017 |
Journal volume | 82 |
Journal issue | 24 |
Pages of publication | 13263 - 13267 |
a | 7.722 ± 0.003 Å |
b | 12.395 ± 0.005 Å |
c | 15.776 ± 0.006 Å |
α | 90° |
β | 89.933 ± 0.006° |
γ | 90° |
Cell volume | 1510 ± 1 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 3 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.318 |
Residual factor for significantly intense reflections | 0.2296 |
Weighted residual factors for significantly intense reflections | 0.558 |
Weighted residual factors for all reflections included in the refinement | 0.5955 |
Goodness-of-fit parameter for all reflections included in the refinement | 2.114 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/4033228.html
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Users of the data should acknowledge the original authors of the
structural data.