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Information card for entry 4036166
Preview
Coordinates | 4036166.cif |
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Original paper (by DOI) | HTML |
Formula | C12 H21 N O3 S |
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Calculated formula | C12 H21 N O3 S |
SMILES | S(N[C@H]1CCC21CC(C2)C(=O)O)(=O)C(C)(C)C |
Title of publication | Synthesis and structural analysis of angular monoprotected diamines based on spiro[3.3]heptane scaffold. |
Authors of publication | Chernykh, Anton V.; Radchenko, Dmytro S.; Grygorenko, Oleksandr O.; Daniliuc, Constantin G.; Volochnyuk, Dmitriy M.; Komarov, Igor V. |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2015 |
Journal volume | 80 |
Journal issue | 8 |
Pages of publication | 3974 - 3981 |
a | 6.4823 ± 0.0004 Å |
b | 8.3175 ± 0.0006 Å |
c | 13.0478 ± 0.0008 Å |
α | 90° |
β | 93.143 ± 0.004° |
γ | 90° |
Cell volume | 702.43 ± 0.08 Å3 |
Cell temperature | 223 ± 2 K |
Ambient diffraction temperature | 223 ± 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 | 0.0482 |
Residual factor for significantly intense reflections | 0.0445 |
Weighted residual factors for significantly intense reflections | 0.1134 |
Weighted residual factors for all reflections included in the refinement | 0.1174 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/4036166.html
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