Information card for entry 4033336

Structure parameters

• Formula: C20 H24 N2 O
• Calculated formula: C20 H24 N2 O
• SMILES: O1[C@@]2(N3[C@@H](CC[C@@H]2[C@@H](C1)C=C)c1[nH]c2c(cccc2)c1CC3)C.c12ccccc1[nH]c1[C@@H]3N([C@@]4(OC[C@@H]([C@@H]4CC3)C=C)C)CCc21
• 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: 11.863 ± 0.0008 Å
• b: 13.9407 ± 0.001 Å
• c: 20.039 ± 0.0014 Å
• α: 90°
• β: 93.379 ± 0.004°
• γ: 90°
• Cell volume: 3308.3 ± 0.4 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• 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: 0.0809
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.1006
• Weighted residual factors for all reflections included in the refinement: 0.1194
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No