Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2007172
Preview
Coordinates | 2007172.cif |
---|---|
Original IUCr paper | HTML |
Chemical name | r-5-dimethylamino-1,1,t-6-trimethyl-2,t-6a-di-p-tolyl-1,1a,5,6,6a,6b-hexahydro- cis-1a-transoid-6a,6b-3,3a-diaza-cyclopro-pa[e]indene-4,4-dicarbonitrile |
---|---|
Formula | C29 H33 N5 |
Calculated formula | C29 H33 N5 |
SMILES | N#CC1(N2N=C([C@H]3C(C)(C)[C@H]3[C@]2(c2ccc(cc2)C)[C@@H](C)[C@@H]1N(C)C)c1ccc(cc1)C)C#N.N#CC1(N2N=C([C@@H]3C(C)(C)[C@@H]3[C@@]2(c2ccc(cc2)C)[C@H](C)[C@H]1N(C)C)c1ccc(cc1)C)C#N |
Title of publication | Nonstereospecific 1,3-Dipolar Cycloaddition Reactions of Azomethine Ylides: Proof of the Structures for Four Diastereoisomeric [3+2] Cycloadducts |
Authors of publication | Breu, Josef; Range, Klaus-Jürgen; Weber, Andreas; Sauer, Jürgen |
Journal of publication | Acta Crystallographica Section C |
Year of publication | 1998 |
Journal volume | 54 |
Journal issue | 4 |
Pages of publication | 509 - 513 |
a | 14.3132 ± 0.001 Å |
b | 10.5769 ± 0.0015 Å |
c | 17.9455 ± 0.0013 Å |
α | 90° |
β | 107.351 ± 0.006° |
γ | 90° |
Cell volume | 2593.1 ± 0.5 Å3 |
Cell temperature | 170 K |
Ambient diffraction temperature | 170 K |
Number of distinct elements | 3 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.0484 |
Residual factor for significantly intense reflections | 0.0339 |
Weighted residual factors for all reflections | 0.0905 |
Weighted residual factors for significantly intense reflections | 0.0871 |
Goodness-of-fit parameter for all reflections | 1.063 |
Goodness-of-fit parameter for significantly intense reflections | 1.191 |
Diffraction radiation wavelength | 0.71069 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/2007172.html
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.