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Information card for entry 4033061
Preview
Coordinates | 4033061.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | KSH-2733 |
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Formula | C26 H23 Br N2 O2 S |
Calculated formula | C26 H23 Br N2 O2 S |
SMILES | Brc1cc(ccc1)C1C=CCc2c(N1S(=O)(=O)c1ccc(cc1)C)n(c1ccccc21)C |
Title of publication | Synthesis of Azepinoindoles via Rhodium-Catalyzed Formal Aza-[4 + 3] Cycloaddition Reaction of 3-Diazoindolin-2-imines with 1,3-Dienes in One-Pot. |
Authors of publication | Kim, Sanghyuck; Kim, Hyunseok; Um, Kyusik; Lee, Phil Ho |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2017 |
Journal volume | 82 |
Journal issue | 18 |
Pages of publication | 9808 - 9815 |
a | 8.2539 ± 0.0006 Å |
b | 9.3035 ± 0.0006 Å |
c | 15.4181 ± 0.001 Å |
α | 94.023 ± 0.003° |
β | 94.343 ± 0.003° |
γ | 95.709 ± 0.003° |
Cell volume | 1171.1 ± 0.14 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 2 K |
Number of distinct elements | 6 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.1653 |
Residual factor for significantly intense reflections | 0.1524 |
Weighted residual factors for significantly intense reflections | 0.3515 |
Weighted residual factors for all reflections included in the refinement | 0.3597 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.861 |
Diffraction radiation wavelength | 0.71073 Å |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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