Information card for entry 1559278

Structure parameters

• Common name: Paecilosetin C
• Chemical name: Compound 5
• Formula: C22 H29 N O3
• Calculated formula: C22 H29 N O3
• SMILES: OC1=C(C(=O)[C@]2([C@@H]3CC[C@H](C[C@H]3C=C[C@H]2/C=C/C)C)C)C(=O)NC\1=C/C
• Title of publication: Paecilosetin Derivatives as Potent Antimicrobial Agents from <i>Isaria farinosa</i>.
• Authors of publication: Brel, Orianne; Touré, Seindé; Levasseur, Marceau; Lechat, Christian; Pellissier, Léonie; Wolfender, Jean-Luc; Van-Elslande, Elsa; Litaudon, Marc; Dusfour, Isabelle; Stien, Didier; Eparvier, Véronique
• Journal of publication: Journal of natural products
• Year of publication: 2020
• Journal volume: 83
• Journal issue: 10
• Pages of publication: 2915 - 2922
• a: 13.583 ± 0.0005 Å
• b: 15.4136 ± 0.0005 Å
• c: 19.6284 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4109.5 ± 0.4 ų
• Cell temperature: 235 K
• Ambient diffraction temperature: 235.15 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: 0.1401
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.076
• Weighted residual factors for all reflections included in the refinement: 0.1131
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No