Information card for entry 1553358

Structure parameters

• Formula: C15 H19 Cl N2 O6
• Calculated formula: C15 H19 Cl N2 O6
• SMILES: Clc1ccc(cn1)[C@H]1C[C@@H]2CC[C@H]1[NH2+]2.O=C(O)[C@H](O)[C@@H](O)C(=O)[O-]
• Title of publication: Absolute Configuration and Pharmacology of the Poison Frog Alkaloid Phantasmidine.
• Authors of publication: Fitch, Richard W.; Snider, Barry B.; Zhou, Quan; Foxman, Bruce M.; Pandya, Anshul A.; Yakel, Jerrel L.; Olson, Thao T.; Al-Muhtasib, Nour; Xiao, Yingxian; Welch, Kevin D.; Panter, Kip E.
• Journal of publication: Journal of natural products
• Year of publication: 2018
• Journal volume: 81
• Journal issue: 4
• Pages of publication: 1029 - 1035
• a: 7.1002 ± 0.0009 Å
• b: 12.6795 ± 0.0015 Å
• c: 18.118 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1631.1 ± 0.3 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 5
• 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: 0.0487
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for all reflections: 0.0788
• Weighted residual factors for significantly intense reflections: 0.0741
• Weighted residual factors for all reflections included in the refinement: 0.0788
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No