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Information card for entry 2021437
Preview
Coordinates | 2021437.cif |
---|---|
Structure factors | 2021437.hkl |
Original IUCr paper | HTML |
Common name | Promethazine Hydrochloride adipic acid |
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Chemical name | <i>N</i>,<i>N</i>-Dimethyl-1-(10<i>H</i>-phenothiazin-10-yl)propan-2-aminium chloride adipic acid monosolvate |
Formula | C40 H52 Cl2 N4 O4 S2 |
Calculated formula | C40 H52 Cl2 N4 O4 S2 |
SMILES | c12ccccc1Sc1c(N2CC([NH+](C)C)C)cccc1.OC(=O)CCCCC(=O)O.[Cl-].c12ccccc1Sc1ccccc1N2CC([NH+](C)C)C.[Cl-] |
Title of publication | Succinic, fumaric, adipic and oxalic acid cocrystals of promethazine hydrochloride |
Authors of publication | Borodi, Gheorghe; Turza, Alexandru; Onija, Oana; Bende, Attila |
Journal of publication | Acta Crystallographica Section C |
Year of publication | 2019 |
Journal volume | 75 |
Journal issue | 2 |
Pages of publication | 107 - 119 |
a | 8.8988 ± 0.0002 Å |
b | 27.7992 ± 0.0005 Å |
c | 8.7933 ± 0.0002 Å |
α | 90° |
β | 103.484 ± 0.002° |
γ | 90° |
Cell volume | 2115.32 ± 0.08 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293.15 K |
Number of distinct elements | 6 |
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 | 0.0468 |
Residual factor for significantly intense reflections | 0.039 |
Weighted residual factors for significantly intense reflections | 0.101 |
Weighted residual factors for all reflections included in the refinement | 0.107 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.062 |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
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