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Information card for entry 7150890
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Jmol._Canvas2D (Jmol) "jmolApplet0"[x]
Coordinates | 7150890.cif |
---|---|
Original paper (by DOI) | HTML |
External links | ChemSpider |
Formula | C18 H27 N O2 |
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Calculated formula | C18 H27 N O2 |
SMILES | O[C@]1(c2c(CN(C[C@H]1O)CCCC)cccc2)C1CCC1.O[C@@]1(c2c(CN(C[C@@H]1O)CCCC)cccc2)C1CCC1 |
Title of publication | Synthesis of 5-hydroxy-2,3,4,5-tetrahydro-[1H]-2-benzazepin-4-ones: selective antagonists of muscarinic (M3) receptors |
Authors of publication | Bradshaw, Benjamin; Evans, Paul; Fletcher, Jane; Lee, Alan T. L.; Mwashimba, Paul G.; Oehlrich, Daniel; Thomas, Eric J.; Davies, Robin H.; Allen, Benjamin C. P.; Broadley, Kenneth J.; Hamrouni, Amar; Escargueil, Christine |
Journal of publication | Organic & Biomolecular Chemistry |
Year of publication | 2008 |
Journal volume | 6 |
Journal issue | 12 |
Pages of publication | 2138 - 2157 |
a | 7.783 ± 0.002 Å |
b | 9.85 ± 0.004 Å |
c | 12.119 ± 0.002 Å |
α | 110.81 ± 0.02° |
β | 103.93 ± 0.04° |
γ | 97.43 ± 0.02° |
Cell volume | 818.9 ± 0.5 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 4 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.1167 |
Residual factor for significantly intense reflections | 0.0562 |
Weighted residual factors for significantly intense reflections | 0.1095 |
Weighted residual factors for all reflections included in the refinement | 0.1409 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
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/7150890.html
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Users of the data should acknowledge the original authors of the
structural data.