Information card for entry 1550277

Structure parameters

• Common name: C17 H16 O2
• Chemical name: 5,5-Diphenylpent-2-yne-1,5-diol
• Formula: C17 H16 O2
• Calculated formula: C17 H16 O2
• SMILES: OC(c1ccccc1)(c1ccccc1)CC#CCO
• Title of publication: Homopropargyl alcohol 5,5-diphenylpent-2-yne-1,5-diol
• Authors of publication: Umaña, Christian A.; Pineda, Leslie W.; Cabezas, Jorge A.
• Journal of publication: IUCrData
• Year of publication: 2018
• Journal volume: 3
• Journal issue: 11
• Pages of publication: x181618
• a: 7.9772 ± 0.0003 Å
• b: 22.8528 ± 0.0008 Å
• c: 7.3075 ± 0.0003 Å
• α: 90°
• β: 92.791 ± 0.001°
• γ: 90°
• Cell volume: 1330.59 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0531
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.0997
• Weighted residual factors for all reflections included in the refinement: 0.104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes