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Information card for entry 1503438
Preview
Coordinates | 1503438.cif |
---|---|
Original paper (by DOI) | HTML |
External links | ChemSpider |
Formula | C23 H28 N2 O3 |
---|---|
Calculated formula | C23 H28 N2 O3 |
SMILES | O=C(N[C@H](C)c1ccccc1)c1c(cccc1)C(=O)[O-].[NH3+][C@@H]1[C@H]2CC[C@@H](C1)C2 |
Title of publication | Comparison of Large-Scale Routes to Manufacture Chiralexo-2-Norbornyl Thiourea |
Authors of publication | Caille, Seb; Boni, Jerome; Cox, Geoffrey B.; Faul, Margaret M.; Franco, Pilar; Khattabi, Saab; Klingensmith, Liane M.; Larrow, Jay F.; Lee, James K.; Martinelli, Michael J.; Miller, Larry M.; Moniz, George A.; Sakai, Kenichi; Tedrow, Jason S.; Hansen, Karl B. |
Journal of publication | Organic Process Research & Development |
Year of publication | 2010 |
Journal volume | 14 |
Journal issue | 1 |
Pages of publication | 133 |
a | 6.3734 ± 0.0002 Å |
b | 12.5913 ± 0.0003 Å |
c | 26.0483 ± 0.0006 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 2090.36 ± 0.1 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 K |
Number of distinct elements | 4 |
Space group number | 19 |
Hermann-Mauguin space group symbol | P 21 21 21 |
Hall space group symbol | P 2ac 2ab |
Residual factor for all reflections | 0.0775 |
Residual factor for significantly intense reflections | 0.0417 |
Weighted residual factors for significantly intense reflections | 0.0737 |
Weighted residual factors for all reflections included in the refinement | 0.0844 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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Users of the data should acknowledge the original authors of the
structural data.