Information card for entry 4033986

Structure parameters

• Formula: C21 H24 Br N O6
• Calculated formula: C21 H24 Br N O6
• SMILES: Brc1c(OCc2ccccc2)c(cn(c1=O)C)C1[C@H](O)[C@@H]2OC(O[C@@H]2[C@@H]1O)(C)C.Brc1c(OCc2ccccc2)c(cn(c1=O)C)C1[C@@H](O)[C@H]2OC(O[C@H]2[C@H]1O)(C)C
• Title of publication: Synthetic Studies on FNC-RED and Its Analogues Containing an All <i>syn</i>-Cyclopentanetetrol Moiety.
• Authors of publication: Inuki, Shinsuke; Sato, Keisuke; Zui, Naoto; Yamaguchi, Ryosuke; Matsumaru, Takanori; Fujimoto, Yukari
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 19
• Pages of publication: 12680 - 12685
• a: 8.6904 ± 0.0005 Å
• b: 10.4377 ± 0.0006 Å
• c: 11.8142 ± 0.0007 Å
• α: 79.06 ± 0.002°
• β: 83.239 ± 0.002°
• γ: 75.759 ± 0.002°
• Cell volume: 1016.99 ± 0.1 ų
• Cell temperature: 300.15 K
• Ambient diffraction temperature: 300.15 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0339
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0842
• Weighted residual factors for all reflections included in the refinement: 0.088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.138
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No