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Information card for entry 1555174
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Coordinates | 1555174.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | expanstine D |
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Formula | C22 H30.66667 O4.33333 |
Calculated formula | C22 H30.6667 O4.33333 |
SMILES | OCC1=C[C@]23OC[C@]42[C@@H]([C@@]2([C@H](C(C)(CCC2)C)CC4)C)C[C@@]23O[C@@H]2C1=O.O |
Title of publication | Expanstines A–D: four unusual isoprenoid epoxycyclohexenones generated by Penicillium expansum YJ-15 fermentation and photopromotion |
Authors of publication | Wang, Jia-Peng; Shu, Yan; Liu, Shi-Xi; Hu, Jun-Tao; Sun, Cheng-Tong; Zhou, Hao; Gan, Dong; Cai, Xue-Yun; Pu, Wei; Cai, Le; Ding, Zhong-Tao |
Journal of publication | Organic Chemistry Frontiers |
Year of publication | 2019 |
Journal volume | 6 |
Journal issue | 23 |
Pages of publication | 3839 |
a | 12.7263 ± 0.0005 Å |
b | 18.5197 ± 0.0007 Å |
c | 24.0727 ± 0.0009 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 5673.6 ± 0.4 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 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 | 0.0494 |
Residual factor for significantly intense reflections | 0.0427 |
Weighted residual factors for significantly intense reflections | 0.1223 |
Weighted residual factors for all reflections included in the refinement | 0.1322 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.987 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/1555174.html
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