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Information card for entry 7151856
Preview
Coordinates | 7151856.cif |
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Original paper (by DOI) | HTML |
Chemical name | (1RS,2SR,3SR,13bRS)-3-Phenyl-2,3,9,13b-tetrahydro-1H-dibenzo[c,f]pyrrolo [1,2-a]azepine-1,2-dicarbonitrile |
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Formula | C25.06 H19.13 Cl0.13 N3 |
Calculated formula | C25.0625 H19.125 Cl0.125 N3 |
Title of publication | An efficient approach to azirino and pyrrolo-fused dibenzazepines. Conformations of substituted dibenzo[c,f]pyrrolo[1,2-a]azepines. |
Authors of publication | Khlebnikov, Alexander F.; Novikov, Mikhail S.; Golovkina, Maria V.; Petrovskii, Petr P.; Konev, Alexander S.; Yufit, Dmitry S.; Stoeckli-Evans, Helen |
Journal of publication | Organic & biomolecular chemistry |
Year of publication | 2011 |
Journal volume | 9 |
Journal issue | 10 |
Pages of publication | 3886 - 3895 |
a | 36.9379 ± 0.0014 Å |
b | 28.7704 ± 0.0011 Å |
c | 15.802 ± 0.0006 Å |
α | 90° |
β | 113.74 ± 0.01° |
γ | 90° |
Cell volume | 15372.1 ± 1.6 Å3 |
Cell temperature | 120 K |
Ambient diffraction temperature | 120 K |
Number of distinct elements | 4 |
Space group number | 15 |
Hermann-Mauguin space group symbol | C 1 2/c 1 |
Hall space group symbol | -C 2yc |
Residual factor for all reflections | 0.1394 |
Residual factor for significantly intense reflections | 0.0606 |
Weighted residual factors for significantly intense reflections | 0.1357 |
Weighted residual factors for all reflections included in the refinement | 0.1546 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.95 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MOKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
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structural data.