Information card for entry 1513785

Structure parameters

• Formula: C21 H22 N2 O2
• Calculated formula: C21 H22 N2 O2
• SMILES: O(C(=O)[C@]12[C@@H]3N(CC=CC3=CCC1)CCc1c2[nH]c2c1cccc2)C.O(C(=O)[C@@]12[C@H]3N(CC=CC3=CCC1)CCc1c2[nH]c2c1cccc2)C
• Title of publication: Biogenetically inspired synthesis and skeletal diversification of indole alkaloids.
• Authors of publication: Mizoguchi, Haruki; Oikawa, Hideaki; Oguri, Hiroki
• Journal of publication: Nature chemistry
• Year of publication: 2014
• Journal volume: 6
• Journal issue: 1
• Pages of publication: 57 - 64
• a: 8.3047 ± 0.0009 Å
• b: 7.7059 ± 0.0006 Å
• c: 25.706 ± 0.003 Å
• α: 90°
• β: 98.62 ± 0.005°
• γ: 90°
• Cell volume: 1626.5 ± 0.3 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 4
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for all reflections included in the refinement: 0.1072
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No