Information card for entry 7208248

Structure parameters

• Formula: C14 H23 N3 O3
• Calculated formula: C14 H23 N3 O3
• SMILES: O.O=C(Nc1ccc(O)cc1)C.N12CCN(CC2)CC1
• Title of publication: Revisiting paracetamol in a quest for new co-crystals
• Authors of publication: André, Vânia; M. da Piedade, M. Fátima; Duarte, M. Teresa
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 15
• Pages of publication: 5005
• a: 10.5079 ± 0.0009 Å
• b: 12.9602 ± 0.0011 Å
• c: 13.1352 ± 0.0011 Å
• α: 93.012 ± 0.006°
• β: 111.868 ± 0.005°
• γ: 112.108 ± 0.005°
• Cell volume: 1498.9 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0942
• Residual factor for significantly intense reflections: 0.0536
• Weighted residual factors for significantly intense reflections: 0.1378
• Weighted residual factors for all reflections included in the refinement: 0.1684
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No