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Information card for entry 2210119
Preview
Coordinates | 2210119.cif |
---|---|
Structure factors | 2210119.hkl |
Original IUCr paper | HTML |
Chemical name | (1R,2S)-Benzyl N-[3-(diisopropylaminocarbonyl)-2-phenylprop-3-enyl]carbamate |
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Formula | C25 H32 N2 O3 |
Calculated formula | C25 H32 N2 O3 |
SMILES | O(Cc1ccccc1)C(=O)N[C@H](C(=O)N(C(C)C)C(C)C)[C@H](C=C)c1ccccc1.O(Cc1ccccc1)C(=O)N[C@@H](C(=O)N(C(C)C)C(C)C)[C@@H](C=C)c1ccccc1 |
Title of publication | (1<i>R</i>,2<i>S</i>)-Benzyl <i>N</i>-[3-(diisopropylaminocarbonyl)-2-phenylprop-3-enyl]carbamate |
Authors of publication | Qu, Hong-Chang; Carducci, Michael D.; Nichol, Gary S.; Hruby, Victor J. |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2006 |
Journal volume | 62 |
Journal issue | 9 |
Pages of publication | o3921 - o3922 |
a | 10.3807 ± 0.0012 Å |
b | 11.2172 ± 0.0014 Å |
c | 11.77 ± 0.0014 Å |
α | 112.085 ± 0.007° |
β | 108.206 ± 0.007° |
γ | 93.159 ± 0.007° |
Cell volume | 1183 ± 0.3 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 4 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0649 |
Residual factor for significantly intense reflections | 0.0487 |
Weighted residual factors for significantly intense reflections | 0.1284 |
Weighted residual factors for all reflections included in the refinement | 0.143 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2210119.html
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Users of the data should acknowledge the original authors of the
structural data.