Information card for entry 7160153

Structure parameters

• Formula: C14 H10 N2 O S
• Calculated formula: C14 H10 N2 O S
• Title of publication: Propargyl Alcohol as Acrolein Equivalent: A Catalyst-Free Synthesis of β-(3-Indolyl)acroleins and β-(Imidazo[1,2-a]pyridin-3-yl)acroleins
• Authors of publication: Bhawani, *; Sonam, *; Swami, Prakash N.; Shinde, Vikki N.; Rangan, Krishnan; Kumar, Anil
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2024
• a: 10.0711 ± 0.0004 Å
• b: 11.4925 ± 0.0005 Å
• c: 11.9654 ± 0.0005 Å
• α: 61.66 ± 0.004°
• β: 81.255 ± 0.003°
• γ: 84.932 ± 0.003°
• Cell volume: 1204.54 ± 0.1 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0707
• Residual factor for significantly intense reflections: 0.0665
• Weighted residual factors for significantly intense reflections: 0.2031
• Weighted residual factors for all reflections included in the refinement: 0.2086
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No