Information card for entry 2020725

Structure parameters

• Chemical name: 1-(Naphthalen-2-yl)-3-(thiophen-2-yl)prop-2-en-1-one
• Formula: C17 H12 O S
• Calculated formula: C17 H12 O S
• Title of publication: Three closely related 1-(naphthalen-2-yl)prop-2-en-1-ones: pseudosymmetry, disorder and supramoleular assembly mediated by C—H···π and C—Br···π interactions
• Authors of publication: Girisha, Marisiddaiah; Sagar, Belakavadi K.; Yathirajan, Hemmige S.; Rathore, Ravindranath S.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 2
• Pages of publication: 115 - 120
• a: 5.8271 ± 0.0003 Å
• b: 7.4489 ± 0.0004 Å
• c: 15.2068 ± 0.0009 Å
• α: 79.745 ± 0.003°
• β: 84.427 ± 0.003°
• γ: 85.763 ± 0.003°
• Cell volume: 645.36 ± 0.06 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0727
• Residual factor for significantly intense reflections: 0.0575
• Weighted residual factors for significantly intense reflections: 0.1322
• Weighted residual factors for all reflections included in the refinement: 0.1404
• Goodness-of-fit parameter for all reflections included in the refinement: 1.124
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes