Information card for entry 1516478

Structure parameters

• Formula: C17 H16 Br N O4 S
• Calculated formula: C17 H16 Br N O4 S
• SMILES: Brc1ccc(S(=O)(=O)N2C=C(c3ccccc3)OCCOC2)cc1
• Title of publication: One-Step Synthesis of Nitrogen-Containing Medium-Sized Rings via α-Imino Diazo Intermediates.
• Authors of publication: Medina, Florian; Besnard, Céline; Lacour, Jérôme
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 12
• Pages of publication: 3232 - 3235
• a: 12.4111 ± 0.0004 Å
• b: 11.2306 ± 0.0004 Å
• c: 12.7572 ± 0.0004 Å
• α: 90°
• β: 98.363 ± 0.003°
• γ: 90°
• Cell volume: 1759.24 ± 0.1 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0416
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0715
• Weighted residual factors for all reflections included in the refinement: 0.0765
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No