Information card for entry 1502940

Structure parameters

• Formula: C16 H14 Br N O3 S
• Calculated formula: C16 H14 Br N O3 S
• SMILES: Brc1ccc2S(=O)(=O)N(Cc3c(Oc2c1)cccc3)C1CC1
• 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: 10.252 ± 0.002 Å
• b: 7.4707 ± 0.0015 Å
• c: 20.115 ± 0.004 Å
• α: 90°
• β: 100.217 ± 0.006°
• γ: 90°
• Cell volume: 1516.2 ± 0.5 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0374
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0909
• Weighted residual factors for all reflections included in the refinement: 0.0914
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No