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Information card for entry 2212996
Preview
Coordinates | 2212996.cif |
---|---|
Structure factors | 2212996.hkl |
Original IUCr paper | HTML |
Chemical name | 5,7-diacetyl-13-benzyl-7,8-dihydro-5H,8aH,13H-diindolo[2,3-c;2,3-d]pyrimidin- 8-yl acetate |
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Formula | C29 H26 N4 O4 |
Calculated formula | C29 H26 N4 O4 |
SMILES | O=C(N1c2ccccc2[C@]23N(c4c([C@@H]3[C@@H](OC(=O)C)N(N=C12)C(=O)C)cccc4)Cc1ccccc1)C.O=C(N1c2ccccc2[C@@]23N(c4c([C@H]3[C@H](OC(=O)C)N(N=C12)C(=O)C)cccc4)Cc1ccccc1)C |
Title of publication | 5,7-Diacetyl-13-benzyl-7,8-dihydro-5<i>H</i>,8a<i>H</i>,13<i>H</i>-diindolo[2,3-<i>c</i>;2,3-<i>d</i>]pyrimidin-8-yl acetate, the result of an intramolecular cycloaddition between an <i>N</i>-benzylindole and a 1,2,4,5-tetrazine |
Authors of publication | Madeleine Helliwell; Steven Corden; John A. Joule |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2007 |
Journal volume | 63 |
Journal issue | 4 |
Pages of publication | o1993 - o1995 |
a | 9.817 ± 0.0012 Å |
b | 11.2404 ± 0.0014 Å |
c | 11.5762 ± 0.0014 Å |
α | 109.371 ± 0.002° |
β | 95.624 ± 0.002° |
γ | 93.782 ± 0.002° |
Cell volume | 1192.7 ± 0.3 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 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 | 0.0604 |
Residual factor for significantly intense reflections | 0.0452 |
Weighted residual factors for significantly intense reflections | 0.1065 |
Weighted residual factors for all reflections included in the refinement | 0.1154 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2212996.html
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