Information card for entry 4514191

Structure parameters

• Formula: C22 H27 N3 O2
• Calculated formula: C22 H27 N3 O2
• SMILES: c1(c(cn2c3cc(ccc3n(c12)CCCCC)C(=O)OC)C(C)(C)C)C#N
• Title of publication: Synthesis of Aminofuran-Linked Benzimidazoles and Cyanopyrrole-Fused Benzimidazoles by Condition-Based Skeletal Divergence.
• Authors of publication: Hsu, Wei-Shun; Tsai, Min-Huan; Barve, Indrajeet J.; Yellol, Gorakh S.; Sun, Chung-Ming
• Journal of publication: ACS combinatorial science
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 7
• Pages of publication: 492 - 499
• a: 9.67 ± 0.002 Å
• b: 7.9813 ± 0.0016 Å
• c: 25.577 ± 0.006 Å
• α: 90°
• β: 97.063 ± 0.005°
• γ: 90°
• Cell volume: 1959 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1282
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.1144
• Weighted residual factors for all reflections included in the refinement: 0.1431
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No