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Information card for entry 2244069
Preview
Coordinates | 2244069.cif |
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Structure factors | 2244069.hkl |
Original IUCr paper | HTML |
Chemical name | 9,10-Dimethoxy-5,6-dihydro-2H-7λ^5^-[1,3]dioxolo[4,5-<i>g</i>]isoquinolino[3,2-<i>a</i>]isoquinolin-7-ylium chloride methanol monosolvate |
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Formula | C21 H22 Cl N O5 |
Calculated formula | C21 H22 Cl N O5 |
SMILES | [Cl-].O(c1c2c(cc3[n+](c2)CCc2c3cc3OCOc3c2)ccc1OC)C.OC |
Title of publication | A new pseudopolymorph of berberine chloride: crystal structure and Hirshfeld surface analysis |
Authors of publication | Kornilova, Tatiana; Glebov, Viktor; Castañeda, Raúl; Timofeeva, Tatiana V. |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2022 |
Journal volume | 78 |
Journal issue | 5 |
a | 7.332 ± 0.002 Å |
b | 9.886 ± 0.003 Å |
c | 13.27 ± 0.004 Å |
α | 93.359 ± 0.008° |
β | 102.703 ± 0.008° |
γ | 92.41 ± 0.008° |
Cell volume | 935.2 ± 0.5 Å3 |
Cell temperature | 100.15 K |
Ambient diffraction temperature | 100.15 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0412 |
Residual factor for significantly intense reflections | 0.0335 |
Weighted residual factors for significantly intense reflections | 0.0893 |
Weighted residual factors for all reflections included in the refinement | 0.0946 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
Revision | Date | Message | Files |
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274372 (current) | 2022-04-06 | cif/ hkl/ Adding structures of 2244069 via cif-deposit CGI script. |
2244069.cif 2244069.hkl |
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Users of the data should acknowledge the original authors of the
structural data.