Information card for entry 4037141

Structure parameters

• Formula: C26 H30 N4 O2 S
• Calculated formula: C26 H30 N4 O2 S
• SMILES: c1(nc2cc(ccc2n1CCCc1ccccc1)C(=O)OC)/N=C1/N(CS1)C1CCCCC1
• Title of publication: Three Component Divergent Reactions: Base-Controlled Amphiphilic Synthesis of Benzimidazole-Linked Thiazetidines and Fused Thiadiazines.
• Authors of publication: Selvaraju, Manikandan; Dhole, Sandip; Sun, Chung-Ming
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 19
• Pages of publication: 8867 - 8875
• a: 9.5462 ± 0.0004 Å
• b: 16.1174 ± 0.0007 Å
• c: 16.3038 ± 0.0007 Å
• α: 102.401 ± 0.002°
• β: 98.11 ± 0.002°
• γ: 90.57 ± 0.002°
• Cell volume: 2423.37 ± 0.18 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1081
• Residual factor for significantly intense reflections: 0.0612
• Weighted residual factors for significantly intense reflections: 0.1734
• Weighted residual factors for all reflections included in the refinement: 0.2197
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No