Information card for entry 7154257

Structure parameters

• Formula: C13 H17 N O4
• Calculated formula: C13 H17 N O4
• SMILES: C1(=O)CC[C@H]2[C@H](C=CCC3[C@H]2[C@H]1ON=3)OCOC.C1(=O)CC[C@@H]2[C@@H](C=CCC3[C@@H]2[C@@H]1ON=3)OCOC
• Title of publication: Construction of the tricyclic core of steenkrotin-type diterpenoids via intramolecular [3 + 2] cycloaddition.
• Authors of publication: Xuan, Jun; Pan, Saiyong; Zhang, Yuanbao; Ye, Bin; Ding, Hanfeng
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 6
• Pages of publication: 1643 - 1646
• a: 7.4735 ± 0.0006 Å
• b: 23.4154 ± 0.0011 Å
• c: 7.4325 ± 0.0007 Å
• α: 90°
• β: 102.242 ± 0.003°
• γ: 90°
• Cell volume: 1271.07 ± 0.17 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0661
• Residual factor for significantly intense reflections: 0.062
• Weighted residual factors for significantly intense reflections: 0.1505
• Weighted residual factors for all reflections included in the refinement: 0.1543
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No