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Information card for entry 1545379
Preview
Coordinates | 1545379.cif |
---|---|
Structure factors | 1545379.hkl |
Original paper (by DOI) | HTML |
Chemical name | (1<i>S</i>,2<i>R</i>,8<i>R</i>)-11-Amino-2,2-dichloro-3,7,7,10-tetramethyltricyclo[6.4.0.0^1,3^]dodec-10-en-9-one |
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Formula | C16 H23 Cl2 N O |
Calculated formula | C16 H23 Cl2 N O |
SMILES | [C@@]123C([C@@]1(CCCC([C@H]2C(=O)C(=C(C3)N)C)(C)C)C)(Cl)Cl |
Title of publication | (1<i>S</i>,2<i>R</i>,8<i>R</i>)-11-Amino-2,2-dichloro-3,7,7,10-tetramethyltricyclo[6.4.0.0^1,3^]dodec-10-en-9-one |
Authors of publication | Ait Elhad, Mustapha; Benharref, Ahmed; El Ammari, Lahcen; Saadi, Mohamed; Oukhrib, Abdelouahd; Berraho, Moha |
Journal of publication | IUCrData |
Year of publication | 2017 |
Journal volume | 2 |
Journal issue | 2 |
Pages of publication | x170255 |
a | 6.9962 ± 0.0013 Å |
b | 18.654 ± 0.004 Å |
c | 12.426 ± 0.003 Å |
α | 90° |
β | 91.273 ± 0.005° |
γ | 90° |
Cell volume | 1621.3 ± 0.6 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 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 | 0.0594 |
Residual factor for significantly intense reflections | 0.0381 |
Weighted residual factors for significantly intense reflections | 0.0835 |
Weighted residual factors for all reflections included in the refinement | 0.0938 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.016 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
Revision | Date | Message | Files |
---|---|---|---|
192764 (current) | 2017-03-02 | cif/ hkl/ Adding structures of 1545379 via cif-deposit CGI script. |
1545379.cif 1545379.hkl |
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Users of the data should acknowledge the original authors of the
structural data.