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Information card for entry 4033112
Preview
Coordinates | 4033112.cif |
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Original paper (by DOI) | HTML |
Formula | C18 H24 B N O |
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Calculated formula | C18 H24 B N O |
SMILES | O=C(C1C=CB(N(C=1)C)c1c(cc(cc1C)C)C)C(C)C |
Title of publication | Friedel-Crafts Acylation Reactions of BN-Substituted Arenes. |
Authors of publication | Zhang, Ying; Sun, Feiye; Dan, Wenyan; Fang, Xiangdong |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2017 |
Journal volume | 82 |
Journal issue | 23 |
Pages of publication | 12877 - 12887 |
a | 7.6993 ± 0.0011 Å |
b | 16.097 ± 0.002 Å |
c | 13.712 ± 0.002 Å |
α | 90° |
β | 94.426 ± 0.008° |
γ | 90° |
Cell volume | 1694.3 ± 0.4 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 5 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.0996 |
Residual factor for significantly intense reflections | 0.0597 |
Weighted residual factors for significantly intense reflections | 0.159 |
Weighted residual factors for all reflections included in the refinement | 0.1841 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
204834 (current) | 2018-01-06 | cif/ Updating files of 4033111, 4033112, 4033113, 4033114, 4033115, 4033116, 4033117, 4033118, 4033119 Original log message: Adding full bibliography for 4033111--4033119.cif. |
4033112.cif |
203013 | 2017-11-10 | cif/ Adding structures of 4033112, 4033113, 4033114, 4033115, 4033116, 4033117, 4033118, 4033119 via cif-deposit CGI script. |
4033112.cif |
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Users of the data should acknowledge the original authors of the
structural data.