Information card for entry 1506669

Structure parameters

• Formula: C11 H10 Br N S
• Calculated formula: C11 H10 Br N S
• SMILES: Br[C@@]1(Sc2ccccc2)[C@@](C1)(C#N)C.Br[C@]1(Sc2ccccc2)[C@](C1)(C#N)C
• Title of publication: Stereoselective functionalization of cyclopropane derivatives using bromine/magnesium and sulfoxide/magnesium exchange reactions.
• Authors of publication: Kopp, Felix; Sklute, Genia; Polborn, Kurt; Marek, Ilan; Knochel, Paul
• Journal of publication: Organic letters
• Year of publication: 2005
• Journal volume: 7
• Journal issue: 17
• Pages of publication: 3789 - 3791
• a: 10.1973 ± 0.0011 Å
• b: 15.796 ± 0.002 Å
• c: 7.0016 ± 0.0014 Å
• α: 90°
• β: 95.581 ± 0.015°
• γ: 90°
• Cell volume: 1122.4 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• 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: 0.0739
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.1044
• Weighted residual factors for all reflections included in the refinement: 0.1225
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No