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Information card for entry 1554463
Preview
Coordinates | 1554463.cif |
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Original paper (by DOI) | HTML |
Formula | C27 H25 N O3 S |
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Calculated formula | C27 H25 N O3 S |
SMILES | S(=O)(=O)(c1ccc(cc1)C)N1CCC2(C\1=C/c1ccccc1)C(=O)c1ccccc1CC2 |
Title of publication | Spirocyclization of keto-ynesulfonamides promoted by quaternary ammonium salts |
Authors of publication | Beltran, Frédéric; Andna, Lucile; Miesch, Laurence |
Journal of publication | Organic Chemistry Frontiers |
Year of publication | 2019 |
Journal volume | 6 |
Journal issue | 3 |
Pages of publication | 373 |
a | 8.892 ± 0.012 Å |
b | 9.668 ± 0.01 Å |
c | 13.91 ± 0.02 Å |
α | 86.33 ± 0.05° |
β | 86.29 ± 0.04° |
γ | 67.91 ± 0.04° |
Cell volume | 1105 ± 2 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0862 |
Residual factor for significantly intense reflections | 0.0477 |
Weighted residual factors for significantly intense reflections | 0.1076 |
Weighted residual factors for all reflections included in the refinement | 0.1226 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
237254 (current) | 2019-11-24 | cif/ Adding structures of 1554463, 1554464, 1554465, 1554466 via cif-deposit CGI script. |
1554463.cif |
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Users of the data should acknowledge the original authors of the
structural data.