Information card for entry 4035799

Structure parameters

• Formula: C39.5 H33 Cl N2 O
• Calculated formula: C39.5 H33 Cl N2 O
• SMILES: OCCc1cn([C@@H]2[C@H](C(c3[nH]c4c(c23)cccc4)(c2ccccc2)c2ccccc2)c2ccccc2)c2c1cccc2.OCCc1cn([C@H]2[C@@H](C(c3[nH]c4c(c23)cccc4)(c2ccccc2)c2ccccc2)c2ccccc2)c2c1cccc2.ClCCl
• Title of publication: Chemodivergent Tandem Cyclizations of 2-Indolylmethanols with Tryptophols: C-N versus C-C Bond Formation.
• Authors of publication: Wang, Jing-Yi; Wu, Ping; Wu, Jia-Le; Mei, Guang-Jian; Shi, Feng
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 11
• Pages of publication: 5931 - 5946
• a: 23.869 ± 0.003 Å
• b: 13.815 ± 0.002 Å
• c: 19.332 ± 0.003 Å
• α: 90°
• β: 103.665 ± 0.002°
• γ: 90°
• Cell volume: 6194.3 ± 1.5 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1219
• Residual factor for significantly intense reflections: 0.0648
• Weighted residual factors for significantly intense reflections: 0.1705
• Weighted residual factors for all reflections included in the refinement: 0.2013
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No