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Information card for entry 1548510
Preview
Coordinates | 1548510.cif |
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Original paper (by DOI) | HTML |
Formula | C22 H30 O5 |
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Calculated formula | C22 H30 O5 |
SMILES | Oc1cc(OC)c2c(O[C@@]3([C@@H]4O[C@@H]4[C@H](C[C@H]23)C(C)C)C)c1C(=O)[C@@H](C)CC |
Title of publication | Rearranged Phloroglucinol-Monoterpenoid Adducts from Callistemon rigidus |
Authors of publication | Cao, Jia-Qing; Tian, Hai-Yan; Li, Man-Mei; Zhang, Wei; Wang, Ying; Wang, Lei; Ye, Wen-Cai |
Journal of publication | Journal of Natural Products |
Year of publication | 2017 |
a | 7.5243 ± 0.0001 Å |
b | 12.3365 ± 0.0002 Å |
c | 22.0854 ± 0.0002 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 2050.04 ± 0.05 Å3 |
Cell temperature | 100 ± 0.1 K |
Ambient diffraction temperature | 100 ± 0.1 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 | 0.0307 |
Residual factor for significantly intense reflections | 0.0302 |
Weighted residual factors for significantly intense reflections | 0.0806 |
Weighted residual factors for all reflections included in the refinement | 0.0812 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
204417 (current) | 2017-12-21 | cif/ Adding structures of 1548510 via cif-deposit CGI script. |
1548510.cif |
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