Information card for entry 1505644

Structure parameters

• Formula: C14 H11 N O S
• Calculated formula: C14 H11 N O S
• SMILES: O=C1N2C(Cc3c2cccc3)Cc2c1ccs2
• Title of publication: Copper(II) carboxylate-promoted intramolecular carboamination of alkenes for the synthesis of polycyclic lactams.
• Authors of publication: Fuller, Peter H.; Chemler, Sherry R.
• Journal of publication: Organic letters
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 26
• Pages of publication: 5477 - 5480
• a: 10.3199 ± 0.0002 Å
• b: 6.1986 ± 0.0001 Å
• c: 18.0875 ± 0.0004 Å
• α: 90°
• β: 105.511 ± 0.001°
• γ: 90°
• Cell volume: 1114.9 ± 0.04 ų
• Cell temperature: 90 ± 1 K
• Ambient diffraction temperature: 90 ± 1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0756
• Residual factor for significantly intense reflections: 0.0704
• Weighted residual factors for significantly intense reflections: 0.134
• Weighted residual factors for all reflections included in the refinement: 0.1361
• Goodness-of-fit parameter for all reflections included in the refinement: 1.172
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No