Information card for entry 4507749

Structure parameters

• Common name: Hup Form 2
• Formula: C15 H18 N2 O
• Calculated formula: C15 H19 N2 O
• SMILES: O=c1[nH]c2C[C@@H]3C=C(C)C[C@@](/C3=C/C)(c2cc1)N
• 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: 16.6256 ± 0.0016 Å
• b: 12.5308 ± 0.0013 Å
• c: 21.002 ± 0.002 Å
• α: 90°
• β: 109.391 ± 0.006°
• γ: 90°
• Cell volume: 4127.2 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1243
• Residual factor for significantly intense reflections: 0.0678
• Weighted residual factors for significantly intense reflections: 0.1544
• Weighted residual factors for all reflections included in the refinement: 0.1877
• Goodness-of-fit parameter for all reflections included in the refinement: 0.948
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No