Information card for entry 7243651

Structure parameters

• Formula: C21 H23 N3
• Calculated formula: C21 H23 N3
• SMILES: n1(c2ccccc2c2C3N(CCC3)c3ccccc3N(Cc12)C)C
• Title of publication: Organocatalytic cascade aldimine condensation/[1,6]-hydride transfer/Mannich-type cyclization: sustainable access to indole-2,3-fused diazocanes
• Authors of publication: Wang, Lin-Xuan; Qiu, Bin; An, Xiao-De; Dong, Pei-Zhen; Liu, Rui-Bin; Xiao, Jian
• Journal of publication: Green Chemistry
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 20
• Pages of publication: 8181 - 8186
• a: 15.4459 ± 0.0006 Å
• b: 7.45856 ± 0.00017 Å
• c: 16.2431 ± 0.0006 Å
• α: 90°
• β: 118.081 ± 0.005°
• γ: 90°
• Cell volume: 1650.99 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0518
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.1197
• Weighted residual factors for all reflections included in the refinement: 0.1254
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No