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Information card for entry 4025332
Preview
Coordinates | 4025332.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | 5,6-dihydro-11-methylpurino[8,9-a]isoquinoline |
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Formula | C14 H15 N4 O1.5 |
Calculated formula | C14 H15 N4 O1.5 |
SMILES | c1cccc2CCn3c(nc4c(ncnc34)C)c12.O.O |
Title of publication | Intramolecular Direct C-H Arylation Approach to Fused Purines. Synthesis of Purino[8,9-f]phenanthridines and 5,6-Dihydropurino[8,9-a]isoquinolines |
Authors of publication | Igor Čerňa; Radek Pohl; Blanka Klepetářová; Michal Hocek |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2010 |
Journal volume | 75 |
Journal issue | 7 |
Pages of publication | 2302 - 2308 |
a | 10.2023 ± 0.0013 Å |
b | 11.7179 ± 0.0015 Å |
c | 11.9757 ± 0.0016 Å |
α | 84.147 ± 0.011° |
β | 65.064 ± 0.013° |
γ | 82.177 ± 0.011° |
Cell volume | 1284.6 ± 0.3 Å3 |
Cell temperature | 150 K |
Ambient diffraction temperature | 150 K |
Number of distinct elements | 4 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0699 |
Residual factor for significantly intense reflections | 0.0511 |
Weighted residual factors for all reflections | 0.0817 |
Weighted residual factors for significantly intense reflections | 0.063 |
Weighted residual factors for all reflections included in the refinement | 0.063 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.9396 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 1.5418 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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