Information card for entry 7112498

Structure parameters

• Formula: C15 H21 Cl N2 O3
• Calculated formula: C15 H21 Cl N2 O3
• SMILES: [Cl-].C(C(=O)Oc1ccc(cc1)NC(=O)C)[N+]1(CCCC1)C
• Title of publication: Prodrug ionic liquids: functionalizing neutral active pharmaceutical ingredients to take advantage of the ionic liquid form
• Authors of publication: Cojocaru, O. Andreea; Bica, Katharina; Gurau, Gabriela; Narita, Asako; McCrary, Parker D.; Shamshina, Julia L.; Barber, Patrick S.; Rogers, Robin D.
• Journal of publication: MedChemComm
• Year of publication: 2013
• Journal volume: 4
• Journal issue: 3
• Pages of publication: 559
• a: 5.4814 ± 0.0002 Å
• b: 15.0113 ± 0.0006 Å
• c: 18.9143 ± 0.0007 Å
• α: 90°
• β: 90.881 ± 0.002°
• γ: 90°
• Cell volume: 1556.14 ± 0.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0417
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.0695
• Weighted residual factors for all reflections included in the refinement: 0.0749
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No