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Information card for entry 4024772
Preview
Coordinates | 4024772.cif |
---|---|
Original paper (by DOI) | HTML |
External links | ChemSpider |
Formula | C19 H27 N3 |
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Calculated formula | C19 H27 N3 |
SMILES | N1=C2N(C(=Cc3ccccc23)CN(C(C)C)C(C)C)CCC1 |
Title of publication | Rapid Access to 3-(Aminomethyl)isoquinoline-Fused Polycyclic Compounds by Copper-Catalyzed Four-Component Coupling, Cascade Cyclization, and Oxidation |
Authors of publication | Yusuke Ohta; Yushi Kubota; Tsuyoshi Watabe; Hiroaki Chiba; Shinya Oishi; Nobutaka Fujii; Hiroaki Ohno |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2009 |
Journal volume | 74 |
Pages of publication | 6299 - 6302 |
a | 12.2188 ± 0.0006 Å |
b | 11.5364 ± 0.0006 Å |
c | 12.5909 ± 0.0007 Å |
α | 90° |
β | 107.823 ± 0.001° |
γ | 90° |
Cell volume | 1689.6 ± 0.2 Å3 |
Cell temperature | 93.1 K |
Number of distinct elements | 3 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/a 1 |
Hall space group symbol | -P 2yab |
Residual factor for significantly intense reflections | 0.042 |
Weighted residual factors for all reflections included in the refinement | 0.084 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.788 |
Diffraction radiation wavelength | 0.7107 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
201982 (current) | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4024772.cif |
176467 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4024772.cif |
120074 | 2014-07-11 | Adding DOIs to range 4/02 structures. | 4024772.cif |
34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4024772.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. |
4024772.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. |
4024772.cif |
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