Information card for entry 2218730

Structure parameters

• Common name: 12-Nitromethyl-14-deoxyandrographolide
• Chemical name: 3-[2-(6-hydroxy-5-hydroxymethyl-5,8a-dimethyl-2-methyleneperhydro- 1-napthyl)-1-(nitromethyl)ethyl]-2(4H)-furanone
• Formula: C21 H31 N O6
• Calculated formula: C21 H31 N O6
• SMILES: OC[C@@]1([C@@H]2CCC(=C)[C@@H]([C@]2(CC[C@@H]1O)C)C[C@H](CN(=O)=O)C1=CCOC1=O)C
• Title of publication: 12-Nitromethyl-14-deoxyandrographolide
• Authors of publication: Quan, Ji-Cai; Chen, Jing; Xu, Hao; Hu, Chen-Hui; Wang, Jin-Tang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 7
• Pages of publication: o1343
• a: 11.503 ± 0.002 Å
• b: 13.151 ± 0.003 Å
• c: 13.434 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2032.2 ± 0.7 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.0852
• Residual factor for significantly intense reflections: 0.0545
• Weighted residual factors for significantly intense reflections: 0.1327
• Weighted residual factors for all reflections included in the refinement: 0.1877
• Goodness-of-fit parameter for all reflections included in the refinement: 0.978
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes