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Information card for entry 4025460
Preview
Coordinates | 4025460.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C21 H19 Cl N2 O2 S |
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Calculated formula | C21 H19 Cl N2 O2 S |
SMILES | Clc1cc([C@H]2CC=C[C@H]3[C@@]2(CN(S(=O)(=O)c2ccccc2)C3)C#N)ccc1.Clc1cc([C@@H]2CC=C[C@@H]3[C@]2(CN(S(=O)(=O)c2ccccc2)C3)C#N)ccc1 |
Title of publication | Rearrangements and Intramolecular Diels-Alder Reactions of Normal and Vinylogous Aza-Morita-Baylis-Hillman Products Leading to Isoindoline Derivatives |
Authors of publication | Kristen N. Clary; Masood Parvez; Thomas G. Back |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2010 |
Journal volume | 75 |
Pages of publication | 3751 - 3760 |
a | 9.4824 ± 0.0003 Å |
b | 8.168 ± 0.0003 Å |
c | 24.3164 ± 0.0005 Å |
α | 90° |
β | 98.271 ± 0.0018° |
γ | 90° |
Cell volume | 1863.77 ± 0.1 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 K |
Number of distinct elements | 6 |
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 | 0.0538 |
Residual factor for significantly intense reflections | 0.0439 |
Weighted residual factors for significantly intense reflections | 0.1049 |
Weighted residual factors for all reflections included in the refinement | 0.1127 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.062 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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