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Information card for entry 4029093
Preview
Coordinates | 4029093.cif |
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Original paper (by DOI) | HTML |
Formula | C25 H19 N5 O |
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Calculated formula | C25 H19 N5 O |
SMILES | O(c1ccc(C(=C(C#N)C#N)/C=C/C(=C(C#N)C#N)c2ccc(N(C)C)cc2)cc1)C |
Title of publication | One-pot access to push-pull oligoenes by sequential [2 + 2] cycloaddition-retroelectrocyclization reactions. |
Authors of publication | Jayamurugan, Govindasamy; Finke, Aaron D.; Gisselbrecht, Jean-Paul; Boudon, Corinne; Schweizer, W. Bernd; Diederich, François |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2014 |
Journal volume | 79 |
Journal issue | 1 |
Pages of publication | 426 - 431 |
a | 11.2869 ± 0.0008 Å |
b | 11.7092 ± 0.0008 Å |
c | 7.9701 ± 0.0005 Å |
α | 90° |
β | 95.891 ± 0.003° |
γ | 90° |
Cell volume | 1047.77 ± 0.12 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 4 |
Space group number | 7 |
Hermann-Mauguin space group symbol | P 1 c 1 |
Hall space group symbol | P -2yc |
Residual factor for all reflections | 0.0672 |
Residual factor for significantly intense reflections | 0.0542 |
Weighted residual factors for significantly intense reflections | 0.1663 |
Weighted residual factors for all reflections included in the refinement | 0.1791 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.34 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
178469 (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 4/02/90. |
4029093.cif |
104344 | 2014-03-10 | cif/ Adding structures of 4029089, 4029090, 4029091, 4029092, 4029093, 4029094, 4029095 via cif-deposit CGI script. |
4029093.cif |
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Users of the data should acknowledge the original authors of the
structural data.