Information card for entry 4029830

Structure parameters

• Formula: C14 H16 Cl2 O3
• Calculated formula: C13 H15 Cl2 O4
• SMILES: Clc1cc(Cl)c(cc1)CO[C@H]1[C@@H](O)[C@H](O[C@@H]1C)OC
• Title of publication: Concise total synthesis of two marine natural nucleosides: trachycladines A and B.
• Authors of publication: Ding, Haixin; Li, Wei; Ruan, Zhizhong; Yang, Ruchun; Mao, Zhijie; Xiao, Qiang; Wu, Jun
• Journal of publication: Beilstein journal of organic chemistry
• Year of publication: 2014
• Journal volume: 10
• Pages of publication: 1681 - 1685
• a: 5.2508 ± 0.0005 Å
• b: 14.2668 ± 0.0012 Å
• c: 19.7267 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1477.8 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0756
• Residual factor for significantly intense reflections: 0.0548
• Weighted residual factors for significantly intense reflections: 0.1668
• Weighted residual factors for all reflections included in the refinement: 0.1984
• Goodness-of-fit parameter for all reflections included in the refinement: 0.791
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No