Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2232210
Preview
Coordinates | 2232210.cif |
---|---|
Structure factors | 2232210.hkl |
Original IUCr paper | HTML |
Chemical name | (6a<i>S</i>*,6b<i>S</i>*,11<i>R</i>*,11a<i>R</i>*)-6-(2-Furylmethyl)-5,12- dioxo-5,6,6a,6b,7,11,11a,12-octahydrofuro[3',2':5,6]isoindolo[2,1- <i>a</i>]quinazoline-11-carboxylic acid |
---|---|
Formula | C23 H18 N2 O6 |
Calculated formula | C23 H18 N2 O6 |
SMILES | O=C1c2ccccc2N2[C@H](N1Cc1occc1)[C@H]1Cc3occc3[C@@H]([C@@H]1C2=O)C(=O)O.O=C1c2ccccc2N2[C@@H](N1Cc1occc1)[C@@H]1Cc3occc3[C@H]([C@H]1C2=O)C(=O)O |
Title of publication | (6a<i>S</i>*,6b<i>S</i>*,11<i>R</i>*,11a<i>R</i>*)-6-(2-Furylmethyl)-5,12-dioxo-5,6,6a,6b,7,11,11a,12-octahydrofuro[3',2':5,6]isoindolo[2,1-<i>a</i>]quinazoline-11-carboxylic acid |
Authors of publication | Obushak, Mykola D.; Horak, Yuri I.; Zaytsev, Vladimir P.; Motorygina, Ekaterina L.; Zubkov, Fedor I.; Khrustalev, Victor N. |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2011 |
Journal volume | 67 |
Journal issue | 11 |
Pages of publication | o3031 - o3032 |
a | 8.2364 ± 0.0005 Å |
b | 16.9882 ± 0.001 Å |
c | 13.1568 ± 0.0008 Å |
α | 90° |
β | 99.102 ± 0.001° |
γ | 90° |
Cell volume | 1817.74 ± 0.19 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 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 | 0.075 |
Residual factor for significantly intense reflections | 0.0595 |
Weighted residual factors for significantly intense reflections | 0.1439 |
Weighted residual factors for all reflections included in the refinement | 0.1596 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.002 |
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/2232210.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.