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Information card for entry 4031313
Preview
Coordinates | 4031313.cif |
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Original paper (by DOI) | HTML |
Chemical name | 3,4-dimethoxy-8-methylbenzo[c]phenanthrene |
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Formula | C21 H18 O2 |
Calculated formula | C21 H18 O2 |
SMILES | c12c(c(c(cc1)OC)OC)ccc1c2c2c(c(c1)C)cccc2 |
Title of publication | Modular, Metal-Catalyzed Cycloisomerization Approach to Angularly Fused Polycyclic Aromatic Hydrocarbons and Their Oxidized Derivatives. |
Authors of publication | Thomson, Paul F.; Parrish, Damon; Pradhan, Padmanava; Lakshman, Mahesh K. |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2015 |
Journal volume | 80 |
Journal issue | 15 |
Pages of publication | 7435 - 7446 |
a | 11.9858 ± 0.0011 Å |
b | 14.5862 ± 0.0014 Å |
c | 8.9045 ± 0.0008 Å |
α | 90° |
β | 97.01 ± 0.001° |
γ | 90° |
Cell volume | 1545.1 ± 0.2 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 2 K |
Number of distinct elements | 3 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.0511 |
Residual factor for significantly intense reflections | 0.0391 |
Weighted residual factors for significantly intense reflections | 0.1066 |
Weighted residual factors for all reflections included in the refinement | 0.1169 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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