Information card for entry 4108794

Structure parameters

• Formula: C19 H16 N2 O S
• Calculated formula: C19 H16 N2 O S
• SMILES: S=C(N[C@@H]1[C@H](O)Cc2c1cccc2)c1nc2ccccc2cc1
• Title of publication: Catalytic Enantioselective Additions of Indoles to Nitroalkenes
• Authors of publication: Madhu Ganesh; Daniel Seidel
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 16464 - 16465
• a: 4.4875 ± 0.0004 Å
• b: 6.9458 ± 0.0007 Å
• c: 12.8851 ± 0.0012 Å
• α: 75.995 ± 0.002°
• β: 87.823 ± 0.002°
• γ: 86.401 ± 0.002°
• Cell volume: 388.8 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0513
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.1266
• Weighted residual factors for all reflections included in the refinement: 0.1275
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No