Information card for entry 7160321

Structure parameters

• Formula: C13 H13 N O3
• Calculated formula: C13 H13 N O3
• Title of publication: Spirocyclic iridoid alkaloids from <i>Plumeria rubra</i>.
• Authors of publication: Gao, Xin-Hua; Zhou, Bin; Zimbres, Flavia M.; Zhang, Zai-Yong; Cassera, Maria B.; Zhao, Jin-Xin; Yue, Jian-Min
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2025
• Journal volume: 23
• Journal issue: 4
• Pages of publication: 960 - 966
• a: 8.4661 ± 0.0002 Å
• b: 8.8867 ± 0.0002 Å
• c: 15.5541 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1170.22 ± 0.05 ų
• Cell temperature: 170 K
• Ambient diffraction temperature: 170 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: 0.0298
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for significantly intense reflections: 0.0781
• Weighted residual factors for all reflections included in the refinement: 0.079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No