Information card for entry 7247676

Structure parameters

• Common name: cxy1822
• Chemical name: 3ao
• Formula: C20 H22 O3
• Calculated formula: C20 H22 O3
• SMILES: O(C)c1c(OC)cc(C(=C)C[C@H]2c3c(OCC2)cccc3)cc1
• Title of publication: Asymmetric synthesis of chiral (thio)chromanes and exploration on their structure-activity relationship in macrophages.
• Authors of publication: Zhang, Xiao; Zhou, Qian; Zhou, Yue; Wang, Zihao; Wang, Jun; Wang, Mingfu
• Journal of publication: RSC advances
• Year of publication: 2023
• Journal volume: 13
• Journal issue: 43
• Pages of publication: 30391 - 30400
• a: 6.4702 ± 0.0003 Å
• b: 9.9613 ± 0.0004 Å
• c: 25.6312 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1651.97 ± 0.12 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0261
• Residual factor for significantly intense reflections: 0.0252
• Weighted residual factors for significantly intense reflections: 0.0639
• Weighted residual factors for all reflections included in the refinement: 0.0645
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No