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Information card for entry 4026501
Preview
Coordinates | 4026501.cif |
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Original paper (by DOI) | HTML |
Formula | C18 H22 N2 O9 |
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Calculated formula | C18 H22 N2 O9 |
SMILES | c1(c(c2c(cc(c(c2c(c1)OC)OC)OC)OC)OC)C(CN(=O)=O)CN(=O)=O |
Title of publication | Alternative Spiroketalization Methods toward Purpuromycin: A Hemiketal Conjugate Addition Strategy and Use of an Electron-Rich Isocoumarin Precursor |
Authors of publication | Rakeshwar Bandichhor; Andrew N. Lowell; Marisa C. Kozlowski |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2011 |
Journal volume | 76 |
Pages of publication | 6475 - 6487 |
a | 6.4729 ± 0.0007 Å |
b | 9.5197 ± 0.001 Å |
c | 30.427 ± 0.003 Å |
α | 90° |
β | 91.325 ± 0.006° |
γ | 90° |
Cell volume | 1874.4 ± 0.3 Å3 |
Cell temperature | 143 ± 1 K |
Ambient diffraction temperature | 143 ± 1 K |
Number of distinct elements | 4 |
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 | 0.0877 |
Residual factor for significantly intense reflections | 0.0762 |
Weighted residual factors for significantly intense reflections | 0.1985 |
Weighted residual factors for all reflections included in the refinement | 0.2052 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.213 |
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/4026501.html
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Users of the data should acknowledge the original authors of the
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