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Information card for entry 2022812
Preview
Coordinates | 2022812.cif |
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Structure factors | 2022812.hkl |
Original IUCr paper | HTML |
Chemical name | 3-[(Benzylamino)methylidene]pentane-2,4-dione |
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Formula | C13 H15 N O2 |
Calculated formula | C13 H15 N O2 |
Title of publication | Synthesis and crystal structures of three Schiff bases derived from 3-formylacetylacetone and benzyl-, tert-butyl- and (S)-methylbenzylamine |
Authors of publication | Halz, Jan Henrik; Hentsch, Andreas; Wagner, Christoph; Merzweiler, Kurt |
Journal of publication | Acta Crystallographica Section E Crystallographic Communications |
Year of publication | 2023 |
Journal volume | 79 |
Journal issue | 8 |
a | 11.7356 ± 0.0014 Å |
b | 9.2401 ± 0.0008 Å |
c | 11.397 ± 0.0014 Å |
α | 90° |
β | 113.148 ± 0.014° |
γ | 90° |
Cell volume | 1136.4 ± 0.2 Å3 |
Cell temperature | 213 ± 2 K |
Ambient diffraction temperature | 213 ± 2 K |
Number of distinct elements | 4 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.0746 |
Residual factor for significantly intense reflections | 0.041 |
Weighted residual factors for significantly intense reflections | 0.0871 |
Weighted residual factors for all reflections included in the refinement | 0.0969 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.94 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
Revision | Date | Message | Files |
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285170 (current) | 2023-07-12 | cif/ hkl/ Adding structures of 2022812, 2022813, 2022814 via cif-deposit CGI script. |
2022812.cif 2022812.hkl |
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Users of the data should acknowledge the original authors of the
structural data.