Information card for entry 1503286

Structure parameters

• Formula: C14 H19 N O3 S
• Calculated formula: C14 H19 N O3 S
• SMILES: S(=O)(=O)(N1[C@H]2Cc3c(C[C@@H]2CC1)c(OC)ccc3)C.S(=O)(=O)(N1[C@@H]2Cc3c(C[C@H]2CC1)c(OC)ccc3)C
• Title of publication: Diastereo- and enantioselective copper-catalyzed intramolecular carboamination of alkenes for the synthesis of hexahydro-1H-benz[f]indoles.
• Authors of publication: Miao, Lei; Haque, Imranul; Manzoni, Maria R.; Tham, Weng Siong; Chemler, Sherry R.
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 21
• Pages of publication: 4739 - 4741
• a: 5.3412 ± 0.0001 Å
• b: 10.8365 ± 0.0003 Å
• c: 11.3636 ± 0.0003 Å
• α: 94.371 ± 0.001°
• β: 91.027 ± 0.001°
• γ: 91.355 ± 0.001°
• Cell volume: 655.5 ± 0.03 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0339
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for significantly intense reflections: 0.0762
• Weighted residual factors for all reflections included in the refinement: 0.0809
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No