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Information card for entry 7204511
Preview
Coordinates | 7204511.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C11 H7 Cl2 N O3 |
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Calculated formula | C11 H7 Cl2 N O3 |
SMILES | Clc1c(c2nocc2C(=O)OC)c(Cl)ccc1 |
Title of publication | Substituent effects in isoxazoles: identification of 4-substituted isoxazoles as Michael acceptors |
Authors of publication | Lee, Connie K. Y.; Easton, Christopher J.; Gebara-Coghlan, Mariana; Radom, Leo; Scott, Anthony P.; Simpson, Gregory W.; Willis, Anthony C. |
Journal of publication | Journal of the Chemical Society, Perkin Transactions 2 |
Year of publication | 2002 |
Journal issue | 12 |
Pages of publication | 2031 |
a | 14.787 ± 0.0002 Å |
b | 22.7233 ± 0.0003 Å |
c | 14.1751 ± 0.0002 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 4762.97 ± 0.11 Å3 |
Cell temperature | 200 K |
Ambient diffraction temperature | 200 K |
Number of distinct elements | 5 |
Space group number | 33 |
Hermann-Mauguin space group symbol | P n a 21 |
Hall space group symbol | P 2c -2n |
Residual factor for all reflections | 0.0877 |
Residual factor for significantly intense reflections | 0.0379 |
Weighted residual factors for all reflections | 0.0495 |
Weighted residual factors for all reflections included in the refinement | 0.0374 |
Goodness-of-fit parameter for all reflections | 0.934 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.969 |
Diffraction radiation wavelength | 0.7107 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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