Information card for entry 1546242

Structure parameters

• Formula: C33 H27 N3 O4 S
• Calculated formula: C33 H27 N3 O4 S
• SMILES: c1ccc(c2cc(c(C(=O)c3ccccc3)n2c2n(c3ccc(cc3n2)C(=O)OC)CCOC)c2ccccc2)s1
• Title of publication: Cascade Synthesis of Benzimidazole-Linked Pyrroles via Copper Catalyzed Oxidative Cyclization and Ketonization.
• Authors of publication: Ye, Tzuen-Yang; Selvaraju, Manikandan; Sun, Chung-Ming
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 12
• Pages of publication: 3103 - 3106
• a: 9.4864 ± 0.0011 Å
• b: 9.9158 ± 0.0011 Å
• c: 15.8741 ± 0.0018 Å
• α: 82.816 ± 0.003°
• β: 79.911 ± 0.002°
• γ: 71.445 ± 0.003°
• Cell volume: 1389.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0494
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.1038
• Weighted residual factors for all reflections included in the refinement: 0.1104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No