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Information card for entry 7152812
Preview
Coordinates | 7152812.cif |
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Original paper (by DOI) | HTML |
Formula | C23 H27 N3 O3 S |
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Calculated formula | C23 H27 N3 O3 S |
SMILES | S(=O)(=O)(/N=C/1NC2(CCCCCC2)C(=O)N1Cc1ccccc1)c1ccc(cc1)C |
Title of publication | Complementary regioselectivity in the synthesis of iminohydantoins: remarkable effect of amide substitution on the cyclization. |
Authors of publication | García-Valverde, María; Marcaccini, Stefano; González-Ortega, Alfonso; Rodríguez, Francisco Javier; Rojo, Josefa; Torroba, Tomás |
Journal of publication | Organic & biomolecular chemistry |
Year of publication | 2013 |
Journal volume | 11 |
Journal issue | 5 |
Pages of publication | 721 - 725 |
a | 13.1137 ± 0.0014 Å |
b | 6.2475 ± 0.0007 Å |
c | 14.2342 ± 0.0016 Å |
α | 90° |
β | 113.906 ± 0.002° |
γ | 90° |
Cell volume | 1066.1 ± 0.2 Å3 |
Cell temperature | 298 ± 2 K |
Ambient diffraction temperature | 298 ± 2 K |
Number of distinct elements | 5 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for all reflections | 0.0774 |
Residual factor for significantly intense reflections | 0.0722 |
Weighted residual factors for significantly intense reflections | 0.1506 |
Weighted residual factors for all reflections included in the refinement | 0.1536 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.008 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/7152812.html
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Users of the data should acknowledge the original authors of the
structural data.