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Information card for entry 4028870
Preview
Coordinates | 4028870.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | (Z)-3-benzylidene-4,5-dimethoxyisoindolin-1-one |
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Formula | C17 H15 N O3 |
Calculated formula | C17 H15 N O3 |
SMILES | N1C(=O)c2ccc(OC)c(OC)c2C\1=C\c1ccccc1 |
Title of publication | Reductive Coupling of Phthalimides with Ketones and Aldehydes by Low-Valent Titanium: One-Pot Synthesis of Alkylideneisoindolin-1-ones |
Authors of publication | Naoki Kise; Yusuke Kawano; Toshihiko Sakurai |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2013 |
Journal volume | 78 |
Pages of publication | 12453 - 12459 |
a | 8.896 ± 0.002 Å |
b | 15.281 ± 0.004 Å |
c | 10.5883 ± 0.0018 Å |
α | 90° |
β | 97.549 ± 0.008° |
γ | 90° |
Cell volume | 1426.9 ± 0.5 Å3 |
Cell temperature | 298 ± 2 K |
Ambient diffraction temperature | 298 ± 2 K |
Number of distinct elements | 4 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/a 1 |
Hall space group symbol | -P 2yab |
Residual factor for all reflections | 0.096 |
Residual factor for significantly intense reflections | 0.044 |
Weighted residual factors for significantly intense reflections | 0.0926 |
Weighted residual factors for all reflections included in the refinement | 0.1034 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.947 |
Diffraction radiation wavelength | 0.71075 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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