Information card for entry 1513786

Structure parameters

• Formula: C25 H24 N2 O2
• Calculated formula: C25 H24 N2 O2
• SMILES: O=C(OC)C1=CN2CCc3c([nH]c4ccccc34)[C@]([C@H]2C=C1)(C)c1ccccc1.O=C(OC)C1=CN2CCc3c([nH]c4ccccc34)[C@@]([C@@H]2C=C1)(C)c1ccccc1
• 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: 8.3426 ± 0.0004 Å
• b: 8.7981 ± 0.0004 Å
• c: 27.0612 ± 0.0012 Å
• α: 90°
• β: 94.54 ± 0.002°
• γ: 90°
• Cell volume: 1980.03 ± 0.16 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 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: 0.1517
• Residual factor for significantly intense reflections: 0.073
• Weighted residual factors for significantly intense reflections: 0.1833
• Weighted residual factors for all reflections included in the refinement: 0.2598
• Goodness-of-fit parameter for all reflections included in the refinement: 0.924
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No