Information card for entry 4124333

Structure parameters

• Formula: C21 H22 N4 O2
• Calculated formula: C21 H22 N4 O2
• SMILES: O=C1[C@H]2[C@H]3[C@H](CCCC1)C(=NN[C@]3(OC2)c1ncccc1)c1ncccc1
• Title of publication: An Arylative Ring Expansion Cascade of Fused Cyclobutenes via Short-Lived Intermediates with Planar Chirality.
• Authors of publication: Arichi, Norihito; Yamada, Ken-Ichi; Yamaoka, Yousuke; Takasu, Kiyosei
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 30
• Pages of publication: 9579 - 9582
• a: 11.564 ± 0.002 Å
• b: 11.653 ± 0.002 Å
• c: 13.974 ± 0.003 Å
• α: 90°
• β: 95.201 ± 0.005°
• γ: 90°
• Cell volume: 1875.3 ± 0.6 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0404
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.0945
• Weighted residual factors for all reflections included in the refinement: 0.1201
• Goodness-of-fit parameter for all reflections included in the refinement: 1.131
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No