Information card for entry 1512097

Structure parameters

• Formula: C19 H19 N O2 S
• Calculated formula: C19 H19 N O2 S
• SMILES: C=CCc1c2ccccc2n(c1C)S(=O)(=O)c1ccc(cc1)C
• Title of publication: Coupling and Cyclization of o-Iodoanilines and Propargylic Bromides via Allenes: An Efficient Entry to Indomethacin.
• Authors of publication: Zhu, Can; Ma, Shengming
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 11
• Pages of publication: 2782 - 2785
• a: 9.1257 ± 0.001 Å
• b: 9.1641 ± 0.001 Å
• c: 10.7395 ± 0.0012 Å
• α: 101.582 ± 0.002°
• β: 92.848 ± 0.002°
• γ: 103.302 ± 0.002°
• Cell volume: 851.9 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0651
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.1531
• Weighted residual factors for all reflections included in the refinement: 0.1652
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No