Information card for entry 4104584

Structure parameters

• Formula: C10 H13 Br O2
• Calculated formula: C10 H13 Br O2
• SMILES: BrC[C@]1(O[C@H]2C(=CC[C@@H]1C2)C=O)C
• Title of publication: Stereoelectronic Effect for the Selectivity in C-H Insertion of Alkylidene Carbenes and Its Application to the Synthesis of Platensimycin
• Authors of publication: Sang Young Yun; Jun-Cheng Zheng; Daesung Lee
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 8413 - 8415
• a: 6.2315 ± 0.0012 Å
• b: 8.0843 ± 0.0015 Å
• c: 10.0707 ± 0.0019 Å
• α: 90°
• β: 92.451 ± 0.003°
• γ: 90°
• Cell volume: 506.87 ± 0.17 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0317
• Residual factor for significantly intense reflections: 0.0273
• Weighted residual factors for significantly intense reflections: 0.0768
• Weighted residual factors for all reflections included in the refinement: 0.0831
• Goodness-of-fit parameter for all reflections included in the refinement: 0.539
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No