Information card for entry 1516477

Structure parameters

• Formula: C18 H18 Br N O4 S
• Calculated formula: C18 H18 Br N O4 S
• SMILES: Brc1ccc(S(=O)(=O)N2C=C(OCC(OC2)C)c2ccccc2)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: 12.50619 ± 0.00017 Å
• b: 11.55718 ± 0.00016 Å
• c: 12.58675 ± 0.00017 Å
• α: 90°
• β: 97.3759 ± 0.0012°
• γ: 90°
• Cell volume: 1804.19 ± 0.04 ų
• Cell temperature: 201 ± 5 K
• Ambient diffraction temperature: 201 ± 5 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: 0.0372
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.0865
• Weighted residual factors for all reflections included in the refinement: 0.0891
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No