Information card for entry 1545564

Structure parameters

• Formula: C38 H31 N3 O
• Calculated formula: C38 H31 N3 O
• SMILES: [nH]1c2ccccc2c(c1C(c1ccccc1)c1ccccc1)[C@@]1(C(=O)N(N=C1C)c1ccccc1)Cc1ccccc1
• Title of publication: Enantioselective Direct α-Arylation of Pyrazol-5-ones with 2-Indolylmethanols via Organo-Metal Cooperative Catalysis.
• Authors of publication: Zhu, Zi-Qi; Shen, Yang; Liu, Jin-Xi; Tao, Ji-Yu; Shi, Feng
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 7
• Pages of publication: 1542 - 1545
• a: 10.3342 ± 0.0004 Å
• b: 12.1948 ± 0.0005 Å
• c: 23.5406 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2966.7 ± 0.2 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0348
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.0945
• Weighted residual factors for all reflections included in the refinement: 0.0961
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No