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Information card for entry 4033272
Preview
Coordinates | 4033272.cif |
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Original paper (by DOI) | HTML |
Formula | C28 H25 N3 O3 |
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Calculated formula | C28 H25 N3 O3 |
SMILES | c1ccccc1C1=CC(=O)N(c2ccccc2O1)C(c1ccc(cc1)C#N)C(=O)NC(C)(C)C |
Title of publication | Catalyst-Controlled Structural Divergence: Selective Intramolecular 7-endo-dig and 6-exo-dig Post-Ugi Cyclization for the Synthesis of Benzoxazepinones and Benzoxazinones. |
Authors of publication | Singh, Karandeep; Malviya, Bhanwar Kumar; Roy, Tapta Kanchan; Mithu, Venus Singh; Bhardwaj, Vimal K.; Verma, Ved Prakash; Chimni, Swapandeep Singh; Sharma, Siddharth |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2017 |
a | 14.315 ± 0.005 Å |
b | 14.891 ± 0.005 Å |
c | 11.713 ± 0.003 Å |
α | 90° |
β | 101.631 ± 0.007° |
γ | 90° |
Cell volume | 2445.5 ± 1.3 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 2 K |
Number of distinct elements | 4 |
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 | 0.0701 |
Residual factor for significantly intense reflections | 0.0479 |
Weighted residual factors for significantly intense reflections | 0.1333 |
Weighted residual factors for all reflections included in the refinement | 0.1516 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.953 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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