Information card for entry 1546078

Structure parameters

• Formula: C38 H30 N2 O2 S
• Calculated formula: C38 H30 N2 O2 S
• SMILES: N12C(=C[C@H]3c4ccccc4[C@H]3[C@@H]1c1ccccc1N(C=C2c1ccccc1)S(=O)(=O)c1ccc(cc1)C)c1ccccc1.N12C(=C[C@@H]3c4ccccc4[C@@H]3[C@H]1c1ccccc1N(C=C2c1ccccc1)S(=O)(=O)c1ccc(cc1)C)c1ccccc1
• Title of publication: Synthesis of Fused Polycyclic 1,4-Benzodiazepines via Metal-Free Cascade [5 + 2]/[2 + 2] Cycloadditions.
• Authors of publication: Shin, Jinhwan; Lee, Jiyoun; Ko, Donguk; De, Nirupam; Yoo, Eun Jeong
• Journal of publication: Organic letters
• Year of publication: 2017
• a: 11.0551 ± 0.0005 Å
• b: 16.7135 ± 0.0007 Å
• c: 16.0419 ± 0.0007 Å
• α: 90°
• β: 90.679 ± 0.001°
• γ: 90°
• Cell volume: 2963.8 ± 0.2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.1301
• Residual factor for significantly intense reflections: 0.0922
• Weighted residual factors for significantly intense reflections: 0.2514
• Weighted residual factors for all reflections included in the refinement: 0.3164
• Goodness-of-fit parameter for all reflections included in the refinement: 1.125
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No