Information card for entry 4507750

Structure parameters

• Common name: Huperzine A
• Formula: C15 H18 N2 O
• Calculated formula: C15 H18 N2 O
• SMILES: O=c1[nH]c2C[C@@H]3C=C(C)C[C@@](N)(/C3=C/C)c2cc1
• Title of publication: New Polymorphs of Huperzine A: Preparation, Structures, and Physicochemical Properties of Anhydrous Crystal Forms
• Authors of publication: Zhang, Qi; Lu, Liye; Dai, Wenjuan; Mei, Xuefeng
• Journal of publication: Crystal Growth & Design
• Year of publication: 2013
• Journal volume: 13
• Journal issue: 5
• Pages of publication: 2198
• a: 26.595 ± 0.005 Å
• b: 7.5583 ± 0.0013 Å
• c: 14.652 ± 0.003 Å
• α: 90°
• β: 117.28 ± 0.003°
• γ: 90°
• Cell volume: 2617.7 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0775
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for significantly intense reflections: 0.1544
• Weighted residual factors for all reflections included in the refinement: 0.1676
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No