Information card for entry 7156013

Structure parameters

• Formula: C18 H15 N3 O
• Calculated formula: C18 H15 N3 O
• SMILES: O(c1ccc(c2nc3c(n(C)c4c3cccc4)nc2)cc1)C
• Title of publication: A novel approach to 5H-pyrazino[2,3-b]indoles via annulation of 3-diazoindolin-2-imines with 2H-azirines or 5-alkoxyisoxazoles under Rh(ii) catalysis.
• Authors of publication: Ruvinskaya, Julia O.; Rostovskii, Nikolai V.; Filippov, Ilya P.; Khlebnikov, Alexander F.; Novikov, Mikhail S.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2017
• Journal volume: 16
• Journal issue: 1
• Pages of publication: 38 - 42
• a: 5.5664 ± 0.0003 Å
• b: 8.8236 ± 0.0005 Å
• c: 28.6221 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1405.79 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0505
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.0891
• Weighted residual factors for all reflections included in the refinement: 0.0924
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No