Information card for entry 1507754

Structure parameters

• Common name: 7-ethynylcoumarin
• Formula: C18 H12 O2
• Calculated formula: C18 H12 O2
• SMILES: o1c2c(c(c3ccccc3)c(c1=O)C)ccc(c2)C#C
• Title of publication: 7-Ethynylcoumarins: Selective Inhibitors of Human Cytochrome P450s 1A1 and 1A2.
• Authors of publication: Liu, Jiawang; Nguyen, Thong T.; Dupart, Patrick S.; Sridhar, Jayalakshmi; Zhang, Xiaoyi; Zhu, Naijue; Stevens, Cheryl L Klein; Foroozesh, Maryam
• Journal of publication: Chemical research in toxicology
• Year of publication: 2012
• Journal volume: 25
• Journal issue: 5
• Pages of publication: 1047 - 1057
• a: 9.8113 ± 0.001 Å
• b: 10.3682 ± 0.0012 Å
• c: 14.2027 ± 0.0018 Å
• α: 90°
• β: 104.05 ± 0.004°
• γ: 90°
• Cell volume: 1401.6 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• 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: 0.0622
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.1078
• Weighted residual factors for all reflections included in the refinement: 0.123
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No