Information card for entry 7153312

Structure parameters

• Formula: C14 H10 N2 O
• Calculated formula: C14 H10 N2 O
• SMILES: O(c1ccc(C#Cc2n(ccn2)C#C)cc1)C
• Title of publication: Cyclization kinetics and biological evaluation of an anticancer 1,2-dialkynylimidazole.
• Authors of publication: Laroche, Christophe; Li, Jing; Gonzales, Cristina; David, Wendi M.; Kerwin, Sean M.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2010
• Journal volume: 8
• Journal issue: 7
• Pages of publication: 1535 - 1539
• a: 3.968 ± 0.0004 Å
• b: 10.7628 ± 0.001 Å
• c: 27.402 ± 0.002 Å
• α: 90°
• β: 91.138 ± 0.002°
• γ: 90°
• Cell volume: 1170.02 ± 0.18 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 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: 0.141
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.0765
• Weighted residual factors for all reflections included in the refinement: 0.0922
• Goodness-of-fit parameter for all reflections included in the refinement: 1.197
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No