Information card for entry 1574404

Structure parameters

• Chemical name: (1S,2S)-2-(4-nitrophenyl)cyclopropane-1-carbonitrile
• Formula: C10 H8 N2 O2
• Calculated formula: C10 H8 N2 O2
• SMILES: O=N(=O)c1ccc([C@@H]2[C@@H](C#N)C2)cc1
• 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: 9.2102 ± 0.0014 Å
• b: 6.6977 ± 0.001 Å
• c: 14.702 ± 0.002 Å
• α: 90°
• β: 98.797 ± 0.004°
• γ: 90°
• Cell volume: 896.3 ± 0.2 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 0.2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0399
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.106
• Weighted residual factors for all reflections included in the refinement: 0.1064
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.34138 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No