Information card for entry 7105373

Structure parameters

• Formula: C25 H21 Br N2
• Calculated formula: C25 H21 Br N2
• SMILES: Brc1c(C(N2c3c(cccc3)CC2)(C#N)C/C=C/c2ccccc2)cccc1
• Title of publication: Determination of absolute configuration of trimeric indole alkaloid, psychotrimine, by first asymmetric total synthesis.
• Authors of publication: Takahashi, Nobuaki; Ito, Takeshi; Matsuda, Yohei; Kogure, Noriyuki; Kitajima, Mariko; Takayama, Hiromitsu
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 14
• Pages of publication: 2501 - 2503
• a: 13.567 ± 0.003 Å
• b: 11.127 ± 0.003 Å
• c: 14.395 ± 0.003 Å
• α: 90°
• β: 112.453 ± 0.003°
• γ: 90°
• Cell volume: 2008.3 ± 0.8 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 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: 0.0518
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.0996
• Weighted residual factors for all reflections included in the refinement: 0.1059
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No