Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2221129
Preview
Coordinates | 2221129.cif |
---|---|
Structure factors | 2221129.hkl |
Original IUCr paper | HTML |
Chemical name | 3-Hydroxy-1,2,3,9-tetrahydropyrrolo[2,1-<i>b</i>]quinazolin-4-ium chloride dihydrate |
---|---|
Formula | C11 H17 Cl N2 O3 |
Calculated formula | C11 H17 Cl N2 O3 |
SMILES | O[C@H]1CCN2Cc3ccccc3N[C@H]12.O.O.[Cl-] |
Title of publication | 3-Hydroxy-1,2,3,9-tetrahydropyrrolo[2,1-<i>b</i>]quinazolin-4-ium chloride dihydrate: (+)-vasicinol hydrochloride dihydrate from <i>Peganum harmala</i> L |
Authors of publication | Khan, Amir Muhammad; Abbas, Ghulam; Qureshi, Rizwana Aleem; Khan, Uzma; Ghufran, Muhammad Asad; Stoeckli-Evans, Helen |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2009 |
Journal volume | 65 |
Journal issue | 3 |
Pages of publication | o474 - o475 |
a | 7.0386 ± 0.0006 Å |
b | 9.5752 ± 0.001 Å |
c | 18.4041 ± 0.0018 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 1240.4 ± 0.2 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 K |
Number of distinct elements | 5 |
Space group number | 19 |
Hermann-Mauguin space group symbol | P 21 21 21 |
Hall space group symbol | P 2ac 2ab |
Residual factor for all reflections | 0.0444 |
Residual factor for significantly intense reflections | 0.0286 |
Weighted residual factors for significantly intense reflections | 0.0576 |
Weighted residual factors for all reflections included in the refinement | 0.0606 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.898 |
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/2221129.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.