Information card for entry 7226010

Structure parameters

• Formula: C15 H18 N4 O6
• Calculated formula: C15 H18 N4 O6
• SMILES: O1CC[C@H]([C@@H]2[C@H]1OCC(=N\Nc1ccc(N(=O)=O)cc1N(=O)=O)\C2)C.O1CC[C@@H]([C@H]2[C@@H]1OCC(=N\Nc1ccc(N(=O)=O)cc1N(=O)=O)\C2)C
• Title of publication: A concise asymmetric total synthesis for structure elucidation of 5,6-secoiridoid from Incarvillea argute
• Authors of publication: Zhang, Weidong; Fu, Jianjun; Liu, Zhiqian; Jin, Huizi; Zhang, Shoude; Sun, Qingyan
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 5.7625 ± 0.0001 Å
• b: 23.3095 ± 0.0005 Å
• c: 11.9536 ± 0.0002 Å
• α: 90°
• β: 103.946 ± 0.001°
• γ: 90°
• Cell volume: 1558.29 ± 0.05 ų
• Cell temperature: 130 K
• Ambient diffraction temperature: 130 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0629
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for significantly intense reflections: 0.1453
• Weighted residual factors for all reflections included in the refinement: 0.1594
• Goodness-of-fit parameter for all reflections included in the refinement: 1.136
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No