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Information card for entry 4025568
Preview
Coordinates | 4025568.cif |
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Original paper (by DOI) | HTML |
Chemical name | Dimethyl 3-(2-bromophenyl)dibenzo[b,f]pyrrolo[1,2-d] [1,4]oxazepine-1,2-dicarboxylate |
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Formula | C26 H18 Br N O5 |
Calculated formula | C26 H18 Br N O5 |
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 | 9.8566 ± 0.0006 Å |
b | 18.5178 ± 0.0008 Å |
c | 11.5398 ± 0.0006 Å |
α | 90° |
β | 90.67 ± 0.02° |
γ | 90° |
Cell volume | 2106.13 ± 0.19 Å3 |
Cell temperature | 120 ± 2 K |
Ambient diffraction temperature | 120 ± 2 K |
Number of distinct elements | 5 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.1081 |
Residual factor for significantly intense reflections | 0.0479 |
Weighted residual factors for significantly intense reflections | 0.1001 |
Weighted residual factors for all reflections included in the refinement | 0.1108 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.94 |
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 | Yes |
Has Fobs | No |
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Users of the data should acknowledge the original authors of the
structural data.