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Information card for entry 4024073
Preview
Coordinates | 4024073.cif |
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Original paper (by DOI) | HTML |
Formula | C17 H22 N2 O3 |
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Calculated formula | C17 H22 N2 O3 |
SMILES | C1(C#N)c2cc(c(cc2CCN1C(=O)[C@H](CC)C)OC)OC |
Title of publication | Diastereomeric Reissert Compounds of Isoquinoline and 6,7-Dimethoxy-3,4-dihydroisoquinoline in Stereoselective Synthesis |
Authors of publication | Harry W. Gibson; Michael A. G. Berg; Jennifer Clifton Dickson; Pierre R. Lecavalier; Hong Wang; Joseph S. Merola |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2007 |
Journal volume | 72 |
Pages of publication | 5759 - 5770 |
a | 10.6078 ± 0.0003 Å |
b | 11.6253 ± 0.0003 Å |
c | 13.1419 ± 0.0003 Å |
α | 90° |
β | 92.734 ± 0.002° |
γ | 90° |
Cell volume | 1618.8 ± 0.07 Å3 |
Cell temperature | 95 ± 2 K |
Ambient diffraction temperature | 95 ± 2 K |
Number of distinct elements | 4 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for all reflections | 0.0519 |
Residual factor for significantly intense reflections | 0.0367 |
Weighted residual factors for significantly intense reflections | 0.0782 |
Weighted residual factors for all reflections included in the refinement | 0.0846 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.978 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4024073.html
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