Information card for entry 7158044

Structure parameters

• Formula: C24 H31 Br O5
• Calculated formula: C24 H32 Br O5
• SMILES: BrC[C@H]1[C@@H](C(=O)O[C@@H]1[C@@H]1C([C@@H](OCc2ccc(OC)cc2)C[C@H]1C(=C)C)=C)COC
• Title of publication: Total synthesis of cynaropicrin.
• Authors of publication: Nakamura, Tenma; Pitna, Dinda B.; Kimura, Kogaku; Yoshimoto, Yukiko; Uchiyama, Tomoya; Mori, Takaya; Kondo, Ryosuke; Hara, Shihori; Egoshi, Yuki; Yamaguchi, Shoya; Suzuki, Noriyuki; Suzuki, Yumiko; Usuki, Toyonobu
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2021
• Journal volume: 19
• Journal issue: 27
• Pages of publication: 6038 - 6044
• a: 8.703 ± 0.013 Å
• b: 9.329 ± 0.014 Å
• c: 14.17 ± 0.02 Å
• α: 94.13 ± 0.03°
• β: 91.26 ± 0.03°
• γ: 90.13 ± 0.02°
• Cell volume: 1147 ± 3 ų
• Cell temperature: 223 K
• Ambient diffraction temperature: 223 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.1182
• Residual factor for significantly intense reflections: 0.0737
• Weighted residual factors for significantly intense reflections: 0.187
• Weighted residual factors for all reflections included in the refinement: 0.2234
• Goodness-of-fit parameter for all reflections included in the refinement: 0.935
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No