Information card for entry 1574037

Structure parameters

• Chemical name: 2,2'-[(4-Butoxyphenyl)methylene]bis(3-hydroxy-5,5-dimethylcyclohex-2-en-1-one)
• Formula: C27 H36 O5
• Calculated formula: C27 H36 O5
• SMILES: C1(=C(C(=O)CC(C1)(C)C)C(C1=C(CC(CC1=O)(C)C)O)c1ccc(cc1)OCCCC)O
• Title of publication: 2,2′-[(4-Butoxyphenyl)methylene]bis(3-hydroxy-5,5-dimethylcyclohex-2-en-1-one)
• Authors of publication: Suresh Babu, N.; Anbu Chudar Azhagan, S.; Loganathan, B.; Sughanya, V.; Ayyappan, J.
• Journal of publication: IUCrData
• Year of publication: 2025
• Journal volume: 10
• Journal issue: 2
• Pages of publication: x250180
• a: 10.3372 ± 0.0014 Å
• b: 11.3286 ± 0.0015 Å
• c: 12.4559 ± 0.0016 Å
• α: 105.428 ± 0.007°
• β: 114.185 ± 0.007°
• γ: 97.344 ± 0.008°
• Cell volume: 1235.3 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1289
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.11
• Weighted residual factors for all reflections included in the refinement: 0.1445
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No