Information card for entry 7213729

Structure parameters

• Common name: Hup A Form S1
• Formula: C17.5 H24 N2 O1.5
• Calculated formula: C17.5 H24 N2 O1.5
• SMILES: O=c1[nH]c2c(cc1)[C@]1(CC(=C[C@H](/C1=C\C)C2)C)N.COC(C)(C)C
• Title of publication: Polymorphism and isomorphism of Huperzine A solvates: structure, properties and form transformation
• Authors of publication: Zhang, Qi; Lu, Liye; Dai, Wenjuan; Mei, Xuefeng
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 10
• Pages of publication: 1919
• a: 14.7583 ± 0.0014 Å
• b: 29.841 ± 0.003 Å
• c: 7.5013 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3303.6 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0879
• Residual factor for significantly intense reflections: 0.0575
• Weighted residual factors for significantly intense reflections: 0.1286
• Weighted residual factors for all reflections included in the refinement: 0.143
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No