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Information card for entry 1503489
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Jmol._Canvas2D (Jmol) "jmolApplet0"[x]
Coordinates | 1503489.cif |
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Original paper (by DOI) | HTML |
Chemical name | 6-tosyl-1-oxa-6-azaspiro[3.3]heptan-3-ol |
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Formula | C12 H15.67 N O4.33 S |
Calculated formula | C12 H15.6667 N O4.33333 S |
SMILES | S(=O)(=O)(N1CC2(OCC2O)C1)c1ccc(cc1)C.O |
Title of publication | Expanding the azaspiro[3.3]heptane family: synthesis of novel highly functionalized building blocks. |
Authors of publication | Burkhard, Johannes A.; Guérot, Carine; Knust, Henner; Carreira, Erick M. |
Journal of publication | Organic letters |
Year of publication | 2012 |
Journal volume | 14 |
Journal issue | 1 |
Pages of publication | 66 - 69 |
a | 23.477 ± 0.003 Å |
b | 23.477 ± 0.003 Å |
c | 12.0406 ± 0.0013 Å |
α | 90° |
β | 90° |
γ | 120° |
Cell volume | 5747.3 ± 1.2 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 5 |
Space group number | 148 |
Hermann-Mauguin space group symbol | R -3 :H |
Hall space group symbol | -R 3 |
Residual factor for all reflections | 0.0648 |
Residual factor for significantly intense reflections | 0.0518 |
Weighted residual factors for significantly intense reflections | 0.1623 |
Weighted residual factors for all reflections included in the refinement | 0.1772 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.299 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/1503489.html
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Users of the data should acknowledge the original authors of the
structural data.