Information card for entry 7222018

Structure parameters

• Formula: C30 H27 N3 O3 S
• Calculated formula: C30 H27 N3 O3 S
• SMILES: S(=O)(=O)(N1C2N(N(C(=O)c3ccccc3)Cc3c1cccc3)CCc1ccccc21)c1ccc(cc1)C
• Title of publication: Efficient [4+3] Cycloaddition Reaction of aza-o-Quinodimethanes with C,N-cyclic Azomethine Imines: Stereoselective Synthesis of 1,2,4-Triazepines
• Authors of publication: Wang, Jian; chen, lei; yang, gongming; jia, qianfa; wei, jia; Du, Zhiyun
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 10.029 ± 0.005 Å
• b: 12.96 ± 0.006 Å
• c: 21.156 ± 0.008 Å
• α: 90°
• β: 115.278 ± 0.018°
• γ: 90°
• Cell volume: 2486 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.052
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0997
• Weighted residual factors for all reflections included in the refinement: 0.1094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No