Information card for entry 7212583

Structure parameters

• Chemical name: 215077 (3694-81-02)
• Formula: C24 H26 N4 O5
• Calculated formula: C24 H26 N4 O5
• SMILES: N1(C)C(=O)N(C)c2c(C1=O)n(C)cn2.c1(OC)cc(OC)cc(c1)/C=C/c1ccc(O)cc1
• Title of publication: Nutraceutical cocrystals: utilizing pterostilbene as a cocrystal former
• Authors of publication: Schultheiss, Nate; Bethune, Sarah; Henck, Jan-Olav
• Journal of publication: CrystEngComm
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 8
• Pages of publication: 2436
• a: 17.4139 ± 0.0011 Å
• b: 13.3693 ± 0.0008 Å
• c: 18.4844 ± 0.001 Å
• α: 90°
• β: 90.492 ± 0.002°
• γ: 90°
• Cell volume: 4303.2 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0935
• Residual factor for significantly intense reflections: 0.0581
• Weighted residual factors for significantly intense reflections: 0.1606
• Weighted residual factors for all reflections included in the refinement: 0.1833
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No