Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2008738
Preview
Coordinates | 2008738.cif |
---|---|
Original IUCr paper | HTML |
Chemical name | Methyl(5SR,6SR)-1,3-dichloro-8-(diethylamino)-5,6-dihydro-5-hydroxy-6- phenyl-7-nitro-5-isoquinolinecarboxylate |
---|---|
Formula | C21 H21 Cl2 N3 O5 |
Calculated formula | C21 H21 Cl2 N3 O5 |
SMILES | Clc1nc(Cl)cc2[C@](O)([C@@H](C(N(=O)=O)=C(N(CC)CC)c12)c1ccccc1)C(=O)OC.Clc1nc(Cl)cc2[C@@](O)([C@H](C(N(=O)=O)=C(N(CC)CC)c12)c1ccccc1)C(=O)OC |
Title of publication | Methyl (5<i>SR</i>,6<i>SR</i>)-1,3-dichloro-8-diethylamino-5,6-dihydro-5-hydroxy-7-nitro-6-phenylisoquinoline-5-carboxylate |
Authors of publication | Tarun Kumar Sarkar; Sunil Kumar Ghosh; Gur Dayal Nigam; Kandasamy Chinnakali; Hoong-Kun Fun |
Journal of publication | Acta Crystallographica Section C |
Year of publication | 1999 |
Journal volume | 55 |
Journal issue | 7 |
Pages of publication | 1138 - 1140 |
a | 15.1789 ± 0.0006 Å |
b | 15.8689 ± 0.0006 Å |
c | 9.2735 ± 0.0003 Å |
α | 90° |
β | 102.396 ± 0.001° |
γ | 90° |
Cell volume | 2181.66 ± 0.14 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 | 0.054 |
Residual factor for significantly intense reflections | 0.039 |
Weighted residual factors for all reflections included in the refinement | 0.108 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
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/2008738.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.