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Information card for entry 2101947
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Coordinates | 2101947.cif |
---|---|
Original IUCr paper | HTML |
Chemical name | N-(4'(trifluoromethyl)-bezyloxy)-2-azaspiro[4.4]nonane-1,3-dione |
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Formula | C16 H16 F3 N O3 |
Calculated formula | C16 H16 F3 N O3 |
SMILES | O=C1CC2(C(=O)N1OCc1ccc(cc1)C(F)(F)F)CCCC2 |
Title of publication | Crystallographic and Molecular Mechanics Study of Imidooxy Anticonvulsants |
Authors of publication | Ciechanowicz-Rutkowska, M.; Lieberman, H. F.; Hursthouse, M. B.; Scott, K. R. |
Journal of publication | Acta Crystallographica Section B |
Year of publication | 1997 |
Journal volume | 53 |
Journal issue | 6 |
Pages of publication | 945 - 952 |
a | 30.032 ± 0.003 Å |
b | 12.0381 ± 0.0013 Å |
c | 9.099 ± 0.003 Å |
α | 90° |
β | 92.362 ± 0.015° |
γ | 90° |
Cell volume | 3286.8 ± 1.2 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 5 |
Space group number | 15 |
Hermann-Mauguin space group symbol | C 1 2/c 1 |
Hall space group symbol | -C 2yc |
Residual factor for all reflections | 0.2553 |
Residual factor for significantly intense reflections | 0.0883 |
Weighted residual factors for all reflections | 0.2703 |
Weighted residual factors for significantly intense reflections | 0.1825 |
Goodness-of-fit parameter for all reflections | 0.663 |
Goodness-of-fit parameter for significantly intense reflections | 1.103 |
Diffraction radiation wavelength | 0.71069 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2101947.html
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