Information card for entry 1507712

Structure parameters

• Formula: C16 H16 N2 O S2
• Calculated formula: C16 H16 N2 O S2
• SMILES: S=C1SC(=O)[C@]2(N1CCn1c3ccccc3cc21)CCC
• Title of publication: Direct and highly enantioselective iso-Pictet-Spengler reactions with α-ketoamides: access to underexplored indole core structures.
• Authors of publication: Schönherr, Heike; Leighton, James L.
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 10
• Pages of publication: 2610 - 2613
• a: 8.3985 ± 0.0011 Å
• b: 11.9291 ± 0.0015 Å
• c: 15.318 ± 0.002 Å
• α: 101.135 ± 0.002°
• β: 94.64 ± 0.002°
• γ: 90.106 ± 0.002°
• Cell volume: 1500.6 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0751
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.1048
• Weighted residual factors for all reflections included in the refinement: 0.1173
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No