Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2209088
Preview
Coordinates | 2209088.cif |
---|---|
Structure factors | 2209088.hkl |
Original IUCr paper | HTML |
Chemical name | 3-Benzylidene-3',7'-diphenylcyclohexanespiro-6'-(perhydro-2-thiapyrrolizine)- 5'-spiro-3''-1H-indole-2,2''-dione |
---|---|
Formula | C37 H32 N2 O2 S |
Calculated formula | C37 H32 N2 O2 S |
SMILES | O=C1[C@]2(N3[C@@H]([C@H]([C@@]42C(=O)C(=C\c2ccccc2)\CCC4)c2ccccc2)CS[C@@H]3c2ccccc2)c2c(N1)cccc2.O=C1[C@@]2(N3[C@H]([C@@H]([C@]42C(=O)C(=C\c2ccccc2)\CCC4)c2ccccc2)CS[C@H]3c2ccccc2)c2c(N1)cccc2 |
Title of publication | 3-Benzylidene-3',7'-diphenylcyclohexanespiro-6'-(perhydro-2-thiapyrrolizidine)-5'-spiro-3''-1<i>H</i>-indole-2,2''-dione |
Authors of publication | A. Subbiahpandi; D. Velmurugan; K. Ravikumar; R. Raghunathan |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2006 |
Journal volume | 62 |
Journal issue | 6 |
Pages of publication | o2259 - o2260 |
a | 10.0312 ± 0.0006 Å |
b | 20.8599 ± 0.0013 Å |
c | 14.1305 ± 0.0008 Å |
α | 90° |
β | 100.973 ± 0.001° |
γ | 90° |
Cell volume | 2902.7 ± 0.3 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 5 |
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 | 0.0675 |
Residual factor for significantly intense reflections | 0.0514 |
Weighted residual factors for significantly intense reflections | 0.1306 |
Weighted residual factors for all reflections included in the refinement | 0.1416 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.02 |
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/2209088.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.