Information card for entry 1502829

Structure parameters

• Formula: C20 H16 N2 O3
• Calculated formula: C20 H16 N2 O3
• SMILES: O=C1Nc2c(/C1=C(\c1c[nH]c3c1cccc3)C(=O)C)ccc(OC)c2
• Title of publication: Constituents of Trigonostemon chinensis.
• Authors of publication: Zhu, Qin; Tang, Chun-Ping; Ke, Chang-Qiang; Li, Xi-Qiang; Liu, Jin; Gan, Li-She; Weiss, Hans-Christoph; Gesing, Ernst-Rudolf; Ye, Yang
• Journal of publication: Journal of natural products
• Year of publication: 2010
• Journal volume: 73
• Journal issue: 1
• Pages of publication: 40 - 44
• a: 9.294 ± 0.0014 Å
• b: 11.4297 ± 0.0018 Å
• c: 15.266 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1621.7 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0798
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.0653
• Weighted residual factors for all reflections included in the refinement: 0.0734
• Goodness-of-fit parameter for all reflections included in the refinement: 0.876
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No