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Information card for entry 4025570
Preview
Coordinates | 4025570.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | Methyl (3RS,13bRS)-3-phenyl-3,13b-dihydrodibenzo[b,f]pyrrolo[1,2-d] [1,4]oxazepine-2-carboxylate |
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Formula | C24 H19 N O3 |
Calculated formula | C24 H19 N O3 |
SMILES | O1c2c(N3[C@H](c4c1cccc4)C=C([C@@H]3c1ccccc1)C(=O)OC)cccc2.O1c2c(N3[C@@H](c4c1cccc4)C=C([C@H]3c1ccccc1)C(=O)OC)cccc2 |
Title of publication | Stereoselective Cycloaddition of Dibenzoxazepinium Ylides to Acetylenes and Fullerene C60. Conformational Behavior of 3-Aryldibenzo[b,f]pyrrolo[1,2-d][1,4]oxazepine Systems |
Authors of publication | Alexander F. Khlebnikov; Mikhail S. Novikov; Petr P. Petrovskii; Alexander S. Konev; Dmitrii S. Yufit; Stanislav I. Selivanov; Holm Frauendorf |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2010 |
Journal volume | 75 |
Pages of publication | 5211 - 5215 |
a | 9.2576 ± 0.0002 Å |
b | 11.0167 ± 0.0002 Å |
c | 11.0998 ± 0.0002 Å |
α | 115.75 ± 0.02° |
β | 113.51 ± 0.02° |
γ | 94.86 ± 0.02° |
Cell volume | 888.2 ± 0.3 Å3 |
Cell temperature | 120 ± 2 K |
Ambient diffraction temperature | 120 ± 2 K |
Number of distinct elements | 4 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0654 |
Residual factor for significantly intense reflections | 0.0517 |
Weighted residual factors for significantly intense reflections | 0.147 |
Weighted residual factors for all reflections included in the refinement | 0.1555 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.006 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Diffraction radiation X-ray symbol | K-L~3~ |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4025570.html
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Users of the data should acknowledge the original authors of the
structural data.