Information card for entry 1502849

Structure parameters

• Formula: C18 H18 Br N O4 S
• Calculated formula: C18 H18 Br N O4 S
• SMILES: Brc1ccc2N(S(=O)(=O)c3ccc(cc3)C)C(OCc2c1)CC(=O)C
• Title of publication: Diphosphine-catalyzed mixed double-Michael reaction: a unified synthesis of indolines, dihydropyrrolopyridines, benzimidazolines, tetrahydroquinolines, tetrahydroisoquinolines, dihydrobenzo-1,4-oxazines, and dihydrobenzo-3,1-oxazines.
• Authors of publication: Sriramurthy, Vardhineedi; Kwon, Ohyun
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 5
• Pages of publication: 1084 - 1087
• a: 10.474 ± 0.003 Å
• b: 22.89 ± 0.007 Å
• c: 7.794 ± 0.003 Å
• α: 90°
• β: 109.796 ± 0.003°
• γ: 90°
• Cell volume: 1758.2 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0746
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.0817
• Weighted residual factors for all reflections included in the refinement: 0.0918
• Goodness-of-fit parameter for all reflections included in the refinement: 1.117
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No