Information card for entry 1557587

Structure parameters

• Formula: C11 H10 Br N O
• Calculated formula: C11 H10 Br N O
• SMILES: Br[C@@H]1C[C@H]1COc1ccc(cc1)C#N.Br[C@H]1C[C@@H]1COc1ccc(cc1)C#N
• Title of publication: Chromium-catalyzed cyclopropanation of alkenes with bromoform in the presence of 2,3,5,6-tetramethyl-1,4-bis(trimethylsilyl)-1,4-dihydropyrazine
• Authors of publication: Ikeda, Hideaki; Nishi, Kohei; Tsurugi, Hayato; Mashima, Kazushi
• Journal of publication: Chemical Science
• Year of publication: 2020
• Journal volume: 11
• Journal issue: 14
• Pages of publication: 3604 - 3609
• a: 6.732 ± 0.0007 Å
• b: 7.228 ± 0.0006 Å
• c: 12.0162 ± 0.0017 Å
• α: 80.831 ± 0.011°
• β: 86.517 ± 0.011°
• γ: 62.902 ± 0.008°
• Cell volume: 513.81 ± 0.11 ų
• Cell temperature: 113 K
• Ambient diffraction temperature: 113 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0327
• Residual factor for significantly intense reflections: 0.0286
• Weighted residual factors for significantly intense reflections: 0.0684
• Weighted residual factors for all reflections included in the refinement: 0.069
• Goodness-of-fit parameter for all reflections included in the refinement: 0.988
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No