Information card for entry 7028988

Structure parameters

• Chemical name: 7-(prop-2-in-1-yloxy)-1-benzopyran-2-one
• Formula: C12 H8 O3
• Calculated formula: C12 H8 O3
• SMILES: o1c(=O)ccc2ccc(OCC#C)cc12
• Title of publication: Luminescent alkynyl-gold(i) coumarin derivatives and their biological activity.
• Authors of publication: Arcau, Julià; Andermark, Vincent; Aguiló, Elisabet; Gandioso, Albert; Moro, Artur; Cetina, Mario; Lima, João Carlos; Rissanen, Kari; Ott, Ingo; Rodríguez, Laura
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 11
• Pages of publication: 4426 - 4436
• a: 7.0432 ± 0.0002 Å
• b: 6.4967 ± 0.0003 Å
• c: 20.6568 ± 0.0006 Å
• α: 90°
• β: 91.044 ± 0.003°
• γ: 90°
• Cell volume: 945.05 ± 0.06 ų
• Cell temperature: 170 ± 0.1 K
• Ambient diffraction temperature: 170 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0524
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.1252
• Weighted residual factors for all reflections included in the refinement: 0.1347
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No