Information card for entry 7117468

Structure parameters

• Chemical name: lcy-Q-103
• Formula: C35 H36 Br N3 O3 S
• Calculated formula: C35 H36 Br N3 O3 S
• SMILES: Brc1ccc(/C(=N/NS(=O)(=O)c2ccc(C)cc2)C[C@@H](c2n(C(C)C)c3c(c2C)cccc3)c2ccc(OC)cc2)cc1
• Title of publication: Organocatalytic asymmetric reaction of indol-2-yl carbinols with enamides: synthesis of chiral 2-indole-substituted 1,1-diarylalkanes
• Authors of publication: Chao-You Liu; Fu-She Han
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 11844
• a: 9.4805 ± 0.0011 Å
• b: 15.3417 ± 0.0019 Å
• c: 11.8162 ± 0.0014 Å
• α: 90°
• β: 111.93 ± 0.002°
• γ: 90°
• Cell volume: 1594.3 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0557
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.1073
• Weighted residual factors for all reflections included in the refinement: 0.1363
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No