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Information card for entry 1520223
Preview
Coordinates | 1520223.cif |
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Original paper (by DOI) | HTML |
Formula | C14 H16 Cl3 N O3 |
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Calculated formula | C14 H16 Cl3 N O3 |
SMILES | ClC(Cl)(C(=O)N[C@@H]([C@H](C(=C)CO)CO)c1ccccc1)Cl |
Title of publication | Tetrahydro-1,3-oxazepines via Intramolecular Amination of Cyclopropylmethyl Cation. |
Authors of publication | Skvorcova, Marija; Grigorjeva, Liene; Jirgensons, Aigars |
Journal of publication | Organic letters |
Year of publication | 2015 |
Journal volume | 17 |
Journal issue | 12 |
Pages of publication | 2902 - 2904 |
a | 16.1172 ± 0.0012 Å |
b | 16.1172 ± 0.0012 Å |
c | 5.6393 ± 0.0004 Å |
α | 90° |
β | 90° |
γ | 120° |
Cell volume | 1268.63 ± 0.16 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 K |
Number of distinct elements | 5 |
Space group number | 145 |
Hermann-Mauguin space group symbol | P 32 |
Hall space group symbol | P 32 |
Residual factor for all reflections | 0.2304 |
Residual factor for significantly intense reflections | 0.0888 |
Weighted residual factors for significantly intense reflections | 0.1849 |
Weighted residual factors for all reflections included in the refinement | 0.2421 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.007 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
141403 (current) | 2015-07-09 | cif/ Updating files of 1520223 Original log message: Adding full bibliography for 1520223.cif. |
1520223.cif |
137805 | 2015-06-04 | cif/ Adding structures of 1520223 via cif-deposit CGI script. |
1520223.cif |
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