Information card for entry 2311471

Structure parameters

• Formula: C20 H22 N2 O2
• Calculated formula: C20 H22 N2 O2
• SMILES: N1C2=C([C@H]3C[C@@H]4N(CC[C@]24c2ccccc12)C/C3=C/C)C(=O)OC
• Title of publication: Crystal structure of akuammicine, an indole alkaloid from <i>Catharanthus roseus</i>.
• Authors of publication: Yahyazadeh, Mahdi; Jerz, Gerold; Selmar, Dirk; Winterhalter, Peter; Jones, Peter G.
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2017
• Journal volume: 73
• Journal issue: Pt 11
• Pages of publication: 1658 - 1661
• a: 7.475 ± 0.0007 Å
• b: 7.7067 ± 0.0006 Å
• c: 14.6585 ± 0.0009 Å
• α: 104.696 ± 0.006°
• β: 92.637 ± 0.006°
• γ: 94.548 ± 0.007°
• Cell volume: 812.33 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0465
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.0957
• Weighted residual factors for all reflections included in the refinement: 0.1008
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No