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Information card for entry 4024770
Preview
Coordinates | 4024770.cif |
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Original paper (by DOI) | HTML |
Formula | C16 H12 Cl3 N O3 |
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Calculated formula | C16 H12 Cl3 N O3 |
SMILES | ClC(Cl)(Cl)COC(=O)N1C(CC(=O)C=C1)C#Cc1ccccc1 |
Title of publication | Stereocontrolled Synthesis and Pharmacological Evaluation of cis-2,6-Diphenethyl-1-azabicyclo[2.2.2]octanes as Lobelane Analogues |
Authors of publication | Guangrong Zheng; Linda P. Dwoskin; Agripina G. Deaciuc; Peter A. Crooks |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2009 |
Journal volume | 74 |
Pages of publication | 6072 - 6076 |
a | 9.624 ± 0.0002 Å |
b | 9.9066 ± 0.0002 Å |
c | 10.264 ± 0.0002 Å |
α | 63.082 ± 0.001° |
β | 74.631 ± 0.001° |
γ | 82.194 ± 0.001° |
Cell volume | 841.25 ± 0.03 Å3 |
Cell temperature | 120 ± 0.2 K |
Ambient diffraction temperature | 120 ± 0.2 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 | 0.0549 |
Residual factor for significantly intense reflections | 0.0411 |
Weighted residual factors for significantly intense reflections | 0.0996 |
Weighted residual factors for all reflections included in the refinement | 0.1068 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.487 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
178426 (current) | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/47. |
4024770.cif |
120074 | 2014-07-11 | Adding DOIs to range 4/02 structures. | 4024770.cif |
34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4024770.cif |
966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
4024770.cif |
948 | 2010-01-19 | cif/ Adding CIFs for the Acta-Cryst-B-2009_06/ Acta-Cryst-C-2009_12/ Acta-Cryst-E-2009_12/ J-Appl-Cryst-2009_06/ J-Org-Chem-2009/ deposition. |
4024770.cif |
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Users of the data should acknowledge the original authors of the
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