Information card for entry 1511877

Structure parameters

• Formula: C35 H32 Cl N2 O9.5
• Calculated formula: C35 H32 Cl N2 O9.5
• SMILES: Clc1ccc(N2C3=CC(C4=C5N(c6c(C(=C35)C2=O)cccc6)[C@]2([C@@]4([C@H]([C@@H]2C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)(C)C)cc1.OCC.Clc1ccc(N2C3=CC(C4=C5N(c6c(C(=C35)C2=O)cccc6)[C@@]2([C@]4([C@@H]([C@H]2C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)(C)C)cc1.OCC
• Title of publication: Highly selective domino multicyclizations for forming polycyclic fused acridines and azaheterocyclic skeletons.
• Authors of publication: Jiang, Bo; Wang, Xue; Xu, Hai-Wei; Tu, Man-Su; Tu, Shu-Jiang; Li, Guigen
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 7
• Pages of publication: 1540 - 1543
• a: 10.1026 ± 0.0011 Å
• b: 12.2338 ± 0.0013 Å
• c: 13.8484 ± 0.0014 Å
• α: 102.226 ± 0.002°
• β: 100.255 ± 0.001°
• γ: 94.067 ± 0.001°
• Cell volume: 1635.5 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2617
• Residual factor for significantly intense reflections: 0.1243
• Weighted residual factors for significantly intense reflections: 0.349
• Weighted residual factors for all reflections included in the refinement: 0.4274
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No