Information card for entry 1547607

Structure parameters

• Formula: C25 H35 N3 O
• Calculated formula: C25 H35 N3 O
• SMILES: O[C@]1([C@H](Cc2nc(nc(c3ccccc3)c2)N)[C@]2(C)[C@@H](CC1)C(CCC2)(C)C)C
• Title of publication: "Carbon Assimilation" Inspired Design and Divergent Synthesis of Drimane Meroterpenoid Mimics as Novel Fungicidal Leads.
• Authors of publication: Zhang, Shasha; Li, Dangdang; Song, Zehua; Zang, Chuanli; Zhang, Lu; Song, Xiushi; Li, Shengkun
• Journal of publication: Journal of agricultural and food chemistry
• Year of publication: 2017
• Journal volume: 65
• Journal issue: 41
• Pages of publication: 9013 - 9021
• a: 6.04476 ± 0.00008 Å
• b: 13.4804 ± 0.00017 Å
• c: 26.4744 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2157.29 ± 0.05 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0387
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.0957
• Weighted residual factors for all reflections included in the refinement: 0.0969
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No