Information card for entry 1556993

Structure parameters

• Formula: C26 H24 N2 O2 S
• Calculated formula: C26 H24 N2 O2 S
• SMILES: C1N(C=C(N2c3ccccc3[C@H]3[C@@H]([C@@H]12)C3)c1ccccc1)S(=O)(=O)c1ccc(cc1)C.C1N(C=C(N2c3ccccc3[C@@H]3[C@H]([C@H]12)C3)c1ccccc1)S(=O)(=O)c1ccc(cc1)C
• Title of publication: Direct cyclopropanation of activated N-heteroarenes <i>via</i> site- and stereoselective dearomative reactions.
• Authors of publication: Lee, Jiyoun; Ko, Donguk; Park, Hyunju; Yoo, Eun Jeong
• Journal of publication: Chemical science
• Year of publication: 2020
• Journal volume: 11
• Journal issue: 6
• Pages of publication: 1672 - 1676
• a: 10.6565 ± 0.0007 Å
• b: 11.1408 ± 0.0009 Å
• c: 12.3 ± 0.001 Å
• α: 69.374 ± 0.003°
• β: 76.912 ± 0.003°
• γ: 65.303 ± 0.003°
• Cell volume: 1236.26 ± 0.17 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 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: 0.0782
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.1262
• Weighted residual factors for all reflections included in the refinement: 0.1367
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No