Information card for entry 1502941

Structure parameters

• Formula: C19 H20 Br N O5 S
• Calculated formula: C19 H20 Br N O5 S
• SMILES: Brc1ccc2S(=O)(=O)N(Cc3c(Oc2c1)cccc3)[C@@H](C(C)C)C(=O)OC
• Title of publication: A formal [4 + 4] complementary ambiphile pairing reaction: a new cyclization pathway for ortho-quinone methides.
• Authors of publication: Samarakoon, Thiwanka B.; Hur, Moon Y.; Kurtz, Ryan D.; Hanson, Paul R.
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 10
• Pages of publication: 2182 - 2185
• a: 7.9647 ± 0.0019 Å
• b: 10.191 ± 0.002 Å
• c: 24.5 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1988.6 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0964
• Residual factor for significantly intense reflections: 0.058
• Weighted residual factors for significantly intense reflections: 0.0966
• Weighted residual factors for all reflections included in the refinement: 0.1071
• Goodness-of-fit parameter for all reflections included in the refinement: 0.982
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No