Information card for entry 4515576

Structure parameters

• Formula: C19 H17 Cl O
• Calculated formula: C19 H17 Cl O
• SMILES: Clc1ccc([C@]2(C)C[C@H]2C#Cc2ccc(OC)cc2)cc1
• Title of publication: Asymmetric C(sp)‒H Addition of Terminal Alkynes to Cyclopropenes by a Chiral Gadolinium Catalyst
• Authors of publication: Teng, Huai-Long; Ma, Yuanhong; Zhan, Gu; Nishiura, Masayoshi; Hou, Zhaomin
• Journal of publication: ACS Catalysis
• Year of publication: 2018
• Journal volume: 8
• Journal issue: 5
• Pages of publication: 4705
• a: 5.612 ± 0.0009 Å
• b: 7.5305 ± 0.0014 Å
• c: 37.033 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1565.1 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0532
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.1252
• Weighted residual factors for all reflections included in the refinement: 0.1301
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No