Information card for entry 7229940

Structure parameters

• Common name: 11-Aza:Ben
• Formula: C22 H29 N O6
• Calculated formula: C22 H29 N O6
• SMILES: O1O[C@]2(O[C@H]3NC(=O)[C@@H]([C@H]4[C@@]13[C@@H](CC2)[C@@H](CC4)C)C)C.O=C(O)c1ccccc1
• 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: 9.64312 ± 0.00019 Å
• b: 9.3622 ± 0.0002 Å
• c: 22.8165 ± 0.0004 Å
• α: 90°
• β: 90.9437 ± 0.0018°
• γ: 90°
• Cell volume: 2059.61 ± 0.07 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0403
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0785
• Weighted residual factors for all reflections included in the refinement: 0.0818
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No