Information card for entry 1557314

Structure parameters

• Formula: C33 H40 O4
• Calculated formula: C33 H40 O4
• SMILES: O=C(c1ccccc1)C1=C2O[C@]3([C@H]4[C@]2(C(=O)C(C1=O)(CC=C(C)C)CC=C(C)C)C([C@H](C4)CC3)(C)C)C
• Title of publication: Congenetic hybrids derived from dearomatized isoprenylated acylphloroglucinol with opposite effects on Ca_v3.1 low voltage-gated Ca²⁺ channel.
• Authors of publication: Ye, Yan-Song; Li, Wen-Yan; Du, Shu-Zong; Yang, Jian; Nian, Yin; Xu, Gang
• Journal of publication: Journal of medicinal chemistry
• Year of publication: 2020
• a: 9.4737 ± 0.0002 Å
• b: 15.6173 ± 0.0003 Å
• c: 18.4421 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2728.58 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0291
• Residual factor for significantly intense reflections: 0.0291
• Weighted residual factors for significantly intense reflections: 0.0754
• Weighted residual factors for all reflections included in the refinement: 0.0754
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No