Information card for entry 2223782

Structure parameters

• Common name: 3,19-Diacetyl-12-nitromethyl-14-deoxyandrographolide
• Chemical name: 3,19-Diacetyl-12-nitromethyl-14-deoxyandrographolide
• Formula: C24 H33 N O9
• Calculated formula: C24 H33 N O9
• SMILES: N(=O)(=O)C[C@@H](C[C@@H]1[C@@]2([C@H]([C@@](COC(=O)C)([C@@H](OC(=O)C)CC2)C)CCC1=O)C)C1=CCOC1=O
• Title of publication: 3,19-Diacetyl-12-nitromethyl-14-deoxyandrographolide
• Authors of publication: Jia, Juan; Yao, Cheng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 11
• Pages of publication: o2965
• a: 10.533 ± 0.002 Å
• b: 12.756 ± 0.003 Å
• c: 10.659 ± 0.002 Å
• α: 90°
• β: 117.04 ± 0.03°
• γ: 90°
• Cell volume: 1275.6 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0868
• Residual factor for significantly intense reflections: 0.0718
• Weighted residual factors for significantly intense reflections: 0.1861
• Weighted residual factors for all reflections included in the refinement: 0.199
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes