Information card for entry 1571886

Structure parameters

• Formula: C15 H15 Br O
• Calculated formula: C15 H15 Br O
• SMILES: Brc1cc([C@@]2(C(C(=O)CC2)(C)C)C#C)ccc1
• Title of publication: Catalytic asymmetric intramolecular propargylation of cyclopropanols to access the cuparane core.
• Authors of publication: Zhao, Yankun; Yan, Hongya; Zhang, Yulian; Zhou, Tao; Tian, Mengxing; Zhang, Chongzhou; Yuan, Shan; Qiu, Hanyue; He, Ling; Zhang, Min
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 28
• Pages of publication: 10963 - 10968
• a: 9.0877 ± 0.0006 Å
• b: 10.7172 ± 0.0012 Å
• c: 14.3707 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1399.6 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1258
• Residual factor for significantly intense reflections: 0.0565
• Weighted residual factors for significantly intense reflections: 0.1135
• Weighted residual factors for all reflections included in the refinement: 0.142
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No