Information card for entry 2212996

Structure parameters

• Chemical name: 5,7-diacetyl-13-benzyl-7,8-dihydro-5H,8aH,13H-diindolo[2,3-c;2,3-d]pyrimidin- 8-yl acetate
• 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 ų
• 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