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Information card for entry 4032058
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Jmol._Canvas2D (Jmol) "jmolApplet0"[x]
Coordinates | 4032058.cif |
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Original paper (by DOI) | HTML |
Formula | C25 H25 Br N2 O2 S |
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Calculated formula | C25 H25 Br N2 O2 S |
SMILES | Brc1ccc([C@@H]2CN(S(=O)(=O)c3ccc(cc3)C)[C@@H]3N(c4c([C@]23C)cccc4)C)cc1.Brc1ccc([C@H]2CN(S(=O)(=O)c3ccc(cc3)C)[C@H]3N(c4c([C@@]23C)cccc4)C)cc1 |
Title of publication | Domino Ring-Opening Cyclization of Activated Aziridines with Indoles: Synthesis of Chiral Hexahydropyrroloindoles. |
Authors of publication | Mal, Abhijit; Sayyad, Masthanvali; Wani, Imtiyaz Ahmad; Ghorai, Manas K. |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2017 |
Journal volume | 82 |
Journal issue | 1 |
Pages of publication | 4 - 11 |
a | 16.913 ± 0.007 Å |
b | 8.048 ± 0.003 Å |
c | 16.567 ± 0.007 Å |
α | 90° |
β | 98.358 ± 0.007° |
γ | 90° |
Cell volume | 2231.1 ± 1.6 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 6 |
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 | 0.0754 |
Residual factor for significantly intense reflections | 0.0493 |
Weighted residual factors for significantly intense reflections | 0.1278 |
Weighted residual factors for all reflections included in the refinement | 0.1597 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.89 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
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/4032058.html
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Users of the data should acknowledge the original authors of the
structural data.