Information card for entry 1556994

Structure parameters

• Formula: C28 H26 N2
• Calculated formula: C28 H26 N2
• SMILES: c1(ccccc1)[C@@H]1[C@@H]2[C@H]1c1ccccc1n1c2ncc1c1ccc(cc1)C(C)(C)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: 9.072 ± 0.0018 Å
• b: 9.846 ± 0.002 Å
• c: 23.918 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2136.4 ± 0.8 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0643
• Residual factor for significantly intense reflections: 0.0588
• Weighted residual factors for significantly intense reflections: 0.1755
• Weighted residual factors for all reflections included in the refinement: 0.1815
• Goodness-of-fit parameter for all reflections included in the refinement: 1.154
• Diffraction radiation wavelength: 0.73 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No