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Information card for entry 4026304
Preview
Coordinates | 4026304.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C9 H13 Br O3 |
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Calculated formula | C9 H13 Br O3 |
SMILES | BrC1=CC[C@H]([C@H](C21OCCO2)C)O |
Title of publication | Total Synthesis of Malyngamides K, L, and 5''-epi-C and Absolute Configuration of Malyngamide L |
Authors of publication | Jun-Tao Zhang; Xian-Liang Qi; Jie Chen; Bao-Sheng Li; You-Bai Zhou; Xiao-Ping Cao |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2011 |
Journal volume | 76 |
Pages of publication | 3946 - 3959 |
a | 10.9066 ± 0.0015 Å |
b | 8.1505 ± 0.0011 Å |
c | 12.412 ± 0.0018 Å |
α | 90° |
β | 113.038 ± 0.007° |
γ | 90° |
Cell volume | 1015.4 ± 0.3 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 2 K |
Number of distinct elements | 4 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for all reflections | 0.0683 |
Residual factor for significantly intense reflections | 0.0406 |
Weighted residual factors for significantly intense reflections | 0.072 |
Weighted residual factors for all reflections included in the refinement | 0.0811 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.954 |
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/4026304.html
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