Information card for entry 7243986

Structure parameters

• Formula: C22 H17 Br O4
• Calculated formula: C22 H17 Br O4
• Title of publication: [3+2] regioselective annulation reaction of 2-arylidene-1,3-indandiones towards synthesis of spirocyclopentenes: understanding the mechanism of γ-attack vs. α-attack using DFT studies
• Authors of publication: Anwar, Shaik; Lin, Li-Tzu; Srinivasadesikan, V.; Gudise, Veera Babu; Chen, Kwunmin
• Journal of publication: RSC Advances
• Year of publication: 2021
• Journal volume: 11
• Journal issue: 61
• Pages of publication: 38648 - 38653
• a: 18.073 ± 0.005 Å
• b: 5.5804 ± 0.0017 Å
• c: 19.888 ± 0.006 Å
• α: 90°
• β: 109.898 ± 0.008°
• γ: 90°
• Cell volume: 1886 ± 1 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1029
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.0878
• Weighted residual factors for all reflections included in the refinement: 0.1052
• Goodness-of-fit parameter for all reflections included in the refinement: 0.971
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No