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Information card for entry 4031876
Preview
Coordinates | 4031876.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C19 H22 N2 O4 |
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Calculated formula | C19 H22 N2 O4 |
SMILES | C1(=O)N(C(=O)[C@H]2CC3=C(C[C@@H]4C(=O)N(C(=O)[C@@H]4[C@@H]3C[C@@H]12)C)/C=C\C)C.C1(=O)N(C(=O)[C@@H]2CC3=C(C[C@H]4C(=O)N(C(=O)[C@H]4[C@H]3C[C@H]12)C)/C=C\C)C |
Title of publication | Synthesis and Diels-Alder Reactivity of Substituted [4]Dendralenes. |
Authors of publication | Saglam, Mehmet F.; Alborzi, Ali R.; Payne, Alan D.; Willis, Anthony C.; Paddon-Row, Michael N; Sherburn, Michael S. |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2016 |
Journal volume | 81 |
Journal issue | 4 |
Pages of publication | 1461 - 1475 |
a | 25.4459 ± 0.0004 Å |
b | 7.8587 ± 0.0001 Å |
c | 26.2588 ± 0.0004 Å |
α | 90° |
β | 93.53 ± 0.0007° |
γ | 90° |
Cell volume | 5241.05 ± 0.13 Å3 |
Cell temperature | 200 K |
Ambient diffraction temperature | 200 K |
Number of distinct elements | 4 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.091 |
Residual factor for significantly intense reflections | 0.0484 |
Weighted residual factors for all reflections | 0.12 |
Weighted residual factors for significantly intense reflections | 0.1018 |
Weighted residual factors for all reflections included in the refinement | 0.12 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.9661 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/4031876.html
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Users of the data should acknowledge the original authors of the
structural data.