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Information card for entry 1517801
Preview
Coordinates | 1517801.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C19 H19 N O2 |
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Calculated formula | C19 H19 N O2 |
SMILES | O(c1ccc([C@H](C=C)[C@H](C#N)c2ccc(OC)cc2)cc1)C |
Title of publication | Catalytic α-Monoallylation of Aryl Acetonitriles. |
Authors of publication | Maji, Tapan; Tunge, Jon A. |
Journal of publication | Organic letters |
Year of publication | 2014 |
Journal volume | 16 |
Journal issue | 19 |
Pages of publication | 5072 - 5075 |
a | 5.7333 ± 0.0004 Å |
b | 11.7399 ± 0.0009 Å |
c | 11.8211 ± 0.0009 Å |
α | 90° |
β | 101.702 ± 0.004° |
γ | 90° |
Cell volume | 779.12 ± 0.1 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 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 | 0.0474 |
Residual factor for significantly intense reflections | 0.0455 |
Weighted residual factors for significantly intense reflections | 0.1206 |
Weighted residual factors for all reflections included in the refinement | 0.1221 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.102 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1517801.cif |
124902 | 2014-10-06 | cif/ Updating files of 1517801 Original log message: Adding full bibliography for 1517801.cif. |
1517801.cif |
124080 | 2014-09-20 | cif/ Adding structures of 1517801 via cif-deposit CGI script. |
1517801.cif |
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Users of the data should acknowledge the original authors of the
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