Information card for entry 1540527

Structure parameters

• Formula: C11 H21 N3 O5
• Calculated formula: C11 H21 N3 O5
• SMILES: O[C@]12N3C(=[NH+]C(C2)(C)C)NC[C@H]3[C@@H](C1)C(=O)[O-].O.O
• Title of publication: Plantadeprate A, a Tricyclic Monoterpene Zwitterionic Guanidium, and Related Derivatives from the Seeds of Plantago depressa.
• Authors of publication: Zheng, Xiu-Mian; Meng, Fan-Wang; Geng, Fang; Qi, Meng; Luo, Cheng; Yang, Li; Wang, Zheng-Tao
• Journal of publication: Journal of natural products
• Year of publication: 2015
• Journal volume: 78
• Journal issue: 11
• Pages of publication: 2822 - 2826
• a: 5.6679 ± 0.0001 Å
• b: 13.4355 ± 0.0002 Å
• c: 18.1813 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1384.53 ± 0.04 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 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: 0.0293
• Residual factor for significantly intense reflections: 0.0284
• Weighted residual factors for significantly intense reflections: 0.0761
• Weighted residual factors for all reflections included in the refinement: 0.0773
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No