Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7217690
Preview
Coordinates | 7217690.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C20 H23 N3 O5 |
---|---|
Calculated formula | C20 H23 N3 O5 |
SMILES | CCOC(=O)c1cc(CCCOc2c(cc(cc2C)c2noc(C)n2)C)on1 |
Title of publication | Polymorphic and solvate structures of ethyl ester and carboxylic acid derivatives of WIN 61893 analogue and their stability in solution |
Authors of publication | Salorinne, Kirsi; Lahtinen, Tanja; Marjomäki, Varpu; Häkkinen, Hannu |
Journal of publication | CrystEngComm |
Year of publication | 2014 |
Journal volume | 16 |
Journal issue | 38 |
Pages of publication | 9001 |
a | 7.8644 ± 0.0002 Å |
b | 23.7196 ± 0.0005 Å |
c | 10.4242 ± 0.0002 Å |
α | 90° |
β | 96.213 ± 0.003° |
γ | 90° |
Cell volume | 1933.11 ± 0.07 Å3 |
Cell temperature | 176 ± 2 K |
Ambient diffraction temperature | 176.15 K |
Number of distinct elements | 4 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.0825 |
Residual factor for significantly intense reflections | 0.053 |
Weighted residual factors for significantly intense reflections | 0.1184 |
Weighted residual factors for all reflections included in the refinement | 0.1328 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
Diffraction radiation wavelength | 0.7107 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/7217690.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.