Information card for entry 4033335

Structure parameters

• Formula: C21 H30 N2 O
• Calculated formula: C21 H30 N2 O
• SMILES: OCC.N12[C@H]([C@H](CC[C@H]2c2[nH]c3c(cccc3)c2CC1)CC=C)C
• Title of publication: Dissecting the Gold(I)-Catalyzed Carboaminations of N-Allyl Tetrahydro-β-carbolines to Allenes.
• Authors of publication: Gobé, Valérian; Dousset, Maxime; Retailleau, Pascal; Gandon, Vincent; Guinchard, Xavier
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 2
• Pages of publication: 898 - 912
• a: 6.9339 ± 0.0004 Å
• b: 16.3197 ± 0.001 Å
• c: 17.014 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1925.3 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0566
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0832
• Weighted residual factors for all reflections included in the refinement: 0.1078
• Goodness-of-fit parameter for all reflections included in the refinement: 1.127
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No