Information card for entry 7116146

Structure parameters

• Chemical name: Dimethyl 8-t-butyl-2a,13b-dihydrobenzo[7,8]indolizino[6,5,4,3-def]phenanthridine-1,2-dicarboxylate
• Formula: C30 H27 N O4
• Calculated formula: C30 H27 N O4
• SMILES: O=C(OC)C1=C(C(=O)OC)[C@@H]2N3[C@H]1c1c(cccc1)c1c3c(c3c2cccc3)cc(C(C)(C)C)c1
• Title of publication: Isoquinolino[4,3,2-de]phenanthridine: synthesis and its use in 1,3-dipolar cycloadditions to form nitrogen-containing polyaromatic hydrocarbons
• Authors of publication: S. Ito; Y. Tokimaru; K. Nozaki
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 221
• a: 16.322 ± 0.006 Å
• b: 9.073 ± 0.003 Å
• c: 16.857 ± 0.006 Å
• α: 90°
• β: 114.032 ± 0.004°
• γ: 90°
• Cell volume: 2280 ± 1.4 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 4
• 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: 0.082
• Residual factor for significantly intense reflections: 0.0676
• Weighted residual factors for significantly intense reflections: 0.124
• Weighted residual factors for all reflections included in the refinement: 0.131
• Goodness-of-fit parameter for all reflections included in the refinement: 1.167
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No