Information card for entry 1545201

Structure parameters

• Formula: C11 H22 N2 O4
• Calculated formula: C11 H22 N2 O4
• SMILES: O=C1N[C@@]([C@@](O)(C1)C)(CC(C)C)C(=O)N.OC
• Title of publication: Monascustin, an Unusual γ-Lactam from Red Yeast Rice.
• Authors of publication: Wei, Wendi; Lin, Sheng; Chen, Minghua; Liu, Tianxi; Wang, Ali; Li, Jinjie; Guo, Qinglan; Shang, Xiaoya
• Journal of publication: Journal of natural products
• Year of publication: 2017
• Journal volume: 80
• Journal issue: 1
• Pages of publication: 201 - 204
• a: 7.403 ± 0.003 Å
• b: 8.932 ± 0.005 Å
• c: 20.101 ± 0.008 Å
• α: 90°
• β: 90 ± 0.008°
• γ: 90°
• Cell volume: 1329.2 ± 1.1 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0401
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0982
• Weighted residual factors for all reflections included in the refinement: 0.1021
• Goodness-of-fit parameter for all reflections included in the refinement: 1.114
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No