Information card for entry 1574407

Structure parameters

• Chemical name: (1R,2R)-2-bromo-2-phenylcyclopropane-1-carbonitrile
• Formula: C10 H8 Br N
• Calculated formula: C10 H8 Br N
• SMILES: Br[C@]1([C@@H](C#N)C1)c1ccccc1
• Title of publication: Chiral iron porphyrin (+)-D4-(por)FeCl catalyzes highly enantioselective cyclopropanation of alkenes using in situ generated diazoacetonitrile with up to 35 000 product turnover
• Authors of publication: Tan, Hao-Chong; Shing, Ka-Pan; Wang, Hua-Hua; Liu, Yungen; Che, Chi-Ming
• Journal of publication: Chemical Science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 17
• Pages of publication: 7191 - 7202
• a: 7.0173 ± 0.0004 Å
• b: 9.839 ± 0.0006 Å
• c: 12.9563 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 894.54 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• 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: 0.0427
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.056
• Weighted residual factors for all reflections included in the refinement: 0.0586
• Goodness-of-fit parameter for all reflections included in the refinement: 1.12
• Diffraction radiation wavelength: 1.34138 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No