Information card for entry 8107260

Structure parameters

• Formula: C18 H15 Br O2
• Calculated formula: C18 H15 Br O2
• SMILES: Brc1cc2C(=O)C(=C\c3ccc(cc3)OC)\CCc2cc1
• Title of publication: Crystal structure of (E)-7-bromo-2-(4-methoxybenzylidene)-3,4-dihydronaphthalen-1(2H)-one, C18H15BrO2
• Authors of publication: Zhang, Yu-Long; Liu, Shu-Lian; Hou, Gui-Ge; Zhang, Xiao-Fan; Wang, Lei; Xin, Wen-Yu
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2022
• Journal volume: 237
• Journal issue: 5
• Pages of publication: 945 - 947
• a: 9.1704 ± 0.0009 Å
• b: 16.5309 ± 0.0013 Å
• c: 10.3528 ± 0.0012 Å
• α: 90°
• β: 112.368 ± 0.012°
• γ: 90°
• Cell volume: 1451.3 ± 0.3 ų
• Cell temperature: 149.99 ± 0.1 K
• Ambient diffraction temperature: 149.99 ± 0.1 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: 0.0713
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.0582
• Weighted residual factors for all reflections included in the refinement: 0.0677
• Goodness-of-fit parameter for all reflections included in the refinement: 0.959
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No