Information card for entry 7229942

Structure parameters

• Common name: 11-Aza:Succ
• Formula: C34 H52 N2 O12
• Calculated formula: C34 H52 N2 O12
• SMILES: [C@]123[C@H]4O[C@@](OO1)(C)CC[C@H]2[C@@H](CC[C@H]3[C@H](C(=O)N4)C)C.C(=O)(CCC(=O)O)O.[C@]123[C@H]4O[C@@](CC[C@H]2[C@@H](CC[C@H]3[C@H](C(=O)N4)C)C)(OO1)C
• Title of publication: 11-Azaartemisinin cocrystals with preserved lactam : acid heterosynthons
• Authors of publication: Nisar, Madiha; Sung, Herman H.-Y.; Puschmann, Horst; Lakerveld, Richard; Haynes, Richard K.; Williams, Ian D.
• Journal of publication: CrystEngComm
• Year of publication: 2018
• Journal volume: 20
• Journal issue: 9
• Pages of publication: 1205
• a: 17.9674 ± 0.0007 Å
• b: 10.3025 ± 0.0004 Å
• c: 9.3723 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1734.9 ± 0.16 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0519
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.1131
• Weighted residual factors for all reflections included in the refinement: 0.1171
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No