Information card for entry 7105184

Structure parameters

• Formula: C20 H21 N3 O2
• Calculated formula: C20 H21 N3 O2
• SMILES: O=C1N2CCc3c4ccccc4[nH]c3[C@H]2CN2[C@]31[C@@H](CC2=O)CCC3.O=C1N2CCc3c4ccccc4[nH]c3[C@@H]2CN2[C@@]31[C@H](CC2=O)CCC3
• Title of publication: Polycyclic indole alkaloid-type compounds by MCR.
• Authors of publication: Wang, Wei; Herdtweck, Eberhardt; Dömling, Alexander
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 5
• Pages of publication: 770 - 772
• a: 11.3899 ± 0.0005 Å
• b: 8.9061 ± 0.0004 Å
• c: 16.945 ± 0.0007 Å
• α: 90°
• β: 94.3181 ± 0.0018°
• γ: 90°
• Cell volume: 1714.02 ± 0.13 ų
• Cell temperature: 293 ± 1 K
• Ambient diffraction temperature: 293 ± 1 K
• Number of distinct elements: 4
• 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: 0.0353
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0793
• Weighted residual factors for all reflections included in the refinement: 0.0817
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No