Information card for entry 1552554

Structure parameters

• Formula: C21 H24 Cl N O4
• Calculated formula: C21 H24 Cl N O4
• SMILES: ClC1C(=O)[C@@](OC(=O)C)(C(=O)C2=CNC(=CC=12)/C=C/C(=C/[C@H](CC)C)/C)C
• Title of publication: Azaphilone Alkaloids with Anti-inflammatory Activity from Fungus Penicillium sclerotiorum cib-411.
• Authors of publication: Tang, Jia-Lin; Zhou, Zong-Yuan; Yang, Tao; Yao, Can; Wu, Lin-Wei; Li, Guo-You
• Journal of publication: Journal of agricultural and food chemistry
• Year of publication: 2019
• Journal volume: 67
• Journal issue: 8
• Pages of publication: 2175 - 2182
• a: 7.3616 ± 0.0005 Å
• b: 8.6802 ± 0.0004 Å
• c: 31.9635 ± 0.0016 Å
• α: 90°
• β: 92.7 ± 0.006°
• γ: 90°
• Cell volume: 2040.2 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: I 1 2 1
• Hall space group symbol: I 2y
• Residual factor for all reflections: 0.0517
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.0899
• Weighted residual factors for all reflections included in the refinement: 0.0983
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No