Information card for entry 2241685

Structure parameters

• Chemical name: 12-(3,4,5-Trimethoxyphenyl)-2,3,4,12-tetrahydro-1<i>H</i>-5-oxatetraphen-1-one
• Formula: C26 H24 O5
• Calculated formula: C26 H24 O5
• SMILES: O1C2=C(C(=O)CCC2)C(c2c3ccccc3ccc12)c1cc(OC)c(OC)c(OC)c1
• Title of publication: 12-(3,4,5-Trimethoxyphenyl)-2,3,4,12-tetrahydro-1<i>H</i>-5-oxatetraphen-1-one: crystal structure and Hirshfeld surface analysis
• Authors of publication: Jotani, Mukesh M.; Iniyavan, P.; Vijayakumar, V.; Sarveswari, S.; Tan, Yee Seng; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 6
• Pages of publication: 809 - 814
• a: 9.2164 ± 0.0005 Å
• b: 20.376 ± 0.0009 Å
• c: 21.8731 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4107.6 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0485
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.0932
• Weighted residual factors for all reflections included in the refinement: 0.0995
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes