Information card for entry 4037140

Structure parameters

• Formula: C26 H33 Cl N4 O3 S
• Calculated formula: C26 H33 Cl N4 O3 S
• SMILES: [Cl-].S1C(=Nc2n(CCCc3ccccc3)c3c([n+]2C1)cc(C(=O)OC)cc3)NC1CCCCC1.O
• 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: 19.3196 ± 0.0011 Å
• b: 7.0712 ± 0.0004 Å
• c: 20.3849 ± 0.0011 Å
• α: 90°
• β: 110.116 ± 0.001°
• γ: 90°
• Cell volume: 2615 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0432
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0909
• Weighted residual factors for all reflections included in the refinement: 0.1026
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No