Information card for entry 7152057

Structure parameters

• Common name: 10200
• Formula: C16 H19 Br O5
• Calculated formula: C16 H19 Br O5
• SMILES: BrC1=C[C@]2(OC(=O)[C@@]3([C@H]2[C@@H]3C1=O)C(=O)OC(C)(C)C)C(C)C
• Title of publication: Regioselective and stereoselective cyclizations of cyclohexadienones tethered to active methylene groups.
• Authors of publication: Tello-Aburto, Rodolfo; Kalstabakken, Kyle A.; Volp, Kelly A.; Harned, Andrew M.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2011
• Journal volume: 9
• Journal issue: 22
• Pages of publication: 7849 - 7859
• a: 11.6427 ± 0.0003 Å
• b: 11.6427 ± 0.0003 Å
• c: 24.4087 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3308.66 ± 0.19 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 92
• Hermann-Mauguin space group symbol: P 41 21 2
• Hall space group symbol: P 4abw 2nw
• Residual factor for all reflections: 0.0288
• Residual factor for significantly intense reflections: 0.0271
• Weighted residual factors for significantly intense reflections: 0.0741
• Weighted residual factors for all reflections included in the refinement: 0.0754
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No