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Information card for entry 7203223
Preview
Coordinates | 7203223.cif |
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Original paper (by DOI) | HTML |
Common name | 1,2-bis-(4-Fluorophenyl)-6-methoxy-1,2,3,4- tetrahydroisoquinoline |
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Formula | C22 H19 F2 N O |
Calculated formula | C22 H19 F2 N O |
SMILES | Fc1ccc(C2N(CCc3c2ccc(OC)c3)c2ccc(F)cc2)cc1 |
Title of publication | Organic fluorine as crystal engineering tool: Evidence from packing features in fluorine substituted isoquinolines |
Authors of publication | Choudhury, Angshuman Roy; Row, Tayur N. Guru |
Journal of publication | CrystEngComm |
Year of publication | 2006 |
Journal volume | 8 |
Journal issue | 3 |
Pages of publication | 265 |
a | 12.924 ± 0.003 Å |
b | 11.081 ± 0.002 Å |
c | 23.689 ± 0.005 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 3392.5 ± 1.2 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 5 |
Space group number | 61 |
Hermann-Mauguin space group symbol | P b c a |
Hall space group symbol | -P 2ac 2ab |
Residual factor for all reflections | 0.0373 |
Residual factor for significantly intense reflections | 0.0332 |
Weighted residual factors for significantly intense reflections | 0.0849 |
Weighted residual factors for all reflections included in the refinement | 0.088 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/7203223.html
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