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Information card for entry 7053088
Preview
Coordinates | 7053088.cif |
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Original paper (by DOI) | HTML |
Common name | 1,3-Bis(S)1,2,3,4-tetrahydronaphtalen-1-yl)urea |
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Formula | C21 H24 N2 O |
Calculated formula | C21 H24 N2 O |
SMILES | O=C(N[C@H]1CCCc2ccccc12)N[C@H]1CCCc2ccccc12 |
Title of publication | Recognition of chiral carboxylates by 1,3-disubstituted thioureas with 1-arylethyl scaffolds |
Authors of publication | Trejo-Huizar, Karla Elisa; Ortiz-Rico, Ricardo; Peña-González, María de los Angeles; Hernández-Rodríguez, Marcos |
Journal of publication | New Journal of Chemistry |
Year of publication | 2013 |
Journal volume | 37 |
Journal issue | 9 |
Pages of publication | 2610 |
a | 8.925 ± 0.003 Å |
b | 7.601 ± 0.002 Å |
c | 26.621 ± 0.008 Å |
α | 90° |
β | 92.886 ± 0.004° |
γ | 90° |
Cell volume | 1803.6 ± 0.9 Å3 |
Cell temperature | 298 ± 2 K |
Ambient diffraction temperature | 298 ± 2 K |
Number of distinct elements | 4 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for all reflections | 0.1004 |
Residual factor for significantly intense reflections | 0.0676 |
Weighted residual factors for significantly intense reflections | 0.1135 |
Weighted residual factors for all reflections included in the refinement | 0.1258 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.095 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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