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Information card for entry 1545464
Preview
Coordinates | 1545464.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C18 H13 N2 O6 S |
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Calculated formula | C18 H12 N2 O6 S |
SMILES | S(=O)(=O)(Oc1cccc2OCc3c(c12)cc(N(=O)=O)cc3)c1ncccc1 |
Title of publication | Synthesis of 6H-Benzo[c]chromenes via Palladium-Catalyzed Intramolecular Dehydrogenative Coupling of Two Aryl C-H Bonds. |
Authors of publication | Guo, Dong-Dong; Li, Bin; Wang, Da-Yu; Gao, Ya-Ru; Guo, Shi-Huan; Pan, Gao-Fei; Wang, Yong-Qiang |
Journal of publication | Organic letters |
Year of publication | 2017 |
Journal volume | 19 |
Journal issue | 4 |
Pages of publication | 798 - 801 |
a | 7.9347 ± 0.0016 Å |
b | 13.383 ± 0.003 Å |
c | 15.493 ± 0.003 Å |
α | 90° |
β | 90.928 ± 0.003° |
γ | 90° |
Cell volume | 1645 ± 0.6 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 2 K |
Number of distinct elements | 5 |
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 | 0.0673 |
Residual factor for significantly intense reflections | 0.0457 |
Weighted residual factors for significantly intense reflections | 0.1114 |
Weighted residual factors for all reflections included in the refinement | 0.1242 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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