Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7117457
Preview
Coordinates | 7117457.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | 7-Oxo-5,12-dihydro-7H-isoindolo [2,1-b]isoquinoline-11b-carboxylic acid tert-butylamide |
---|---|
Formula | C21 H22 N2 O2 |
Calculated formula | C21 H22 N2 O2 |
SMILES | O=C(NC(C)(C)C)C12N(C(=O)c3ccccc13)Cc1ccccc1C2 |
Title of publication | Ugi-derived dehydroalanines as a pivotal template in the diversity oriented synthesis of aza-polyheterocycles. |
Authors of publication | García-González, Ma Carmen; Hernández-Vázquez, Eduardo; Gordillo-Cruz, Raúl E; Miranda, Luis D. |
Journal of publication | Chemical communications (Cambridge, England) |
Year of publication | 2015 |
Journal volume | 51 |
Journal issue | 58 |
Pages of publication | 11669 - 11672 |
a | 9.2332 ± 0.0015 Å |
b | 10.3088 ± 0.0017 Å |
c | 10.7141 ± 0.0018 Å |
α | 105.017 ± 0.003° |
β | 100.269 ± 0.003° |
γ | 102.043 ± 0.003° |
Cell volume | 933.7 ± 0.3 Å3 |
Cell temperature | 298 ± 2 K |
Ambient diffraction temperature | 298 ± 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 | 0.0707 |
Residual factor for significantly intense reflections | 0.0462 |
Weighted residual factors for significantly intense reflections | 0.1081 |
Weighted residual factors for all reflections included in the refinement | 0.118 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.922 |
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/7117457.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.