Information card for entry 4506702

Structure parameters

• Formula: C29 H32 N4 O5
• Calculated formula: C29 H32 N4 O5
• SMILES: c1(ccc(cc1)O)NC(=O)C.c1(ccc(cc1)O)NC(=O)C.c1cc(ccn1)/C=C/c1ccncc1.CO
• Title of publication: Crystal Design Approaches for the Synthesis of Paracetamol Co-Crystals
• Authors of publication: Srirambhatla, Vijay K.; Kraft, Arno; Watt, Stephen; Powell, Anthony V.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2012
• Journal volume: 12
• Journal issue: 10
• Pages of publication: 4870
• a: 9.0546 ± 0.0018 Å
• b: 10.624 ± 0.002 Å
• c: 14.316 ± 0.003 Å
• α: 82.97 ± 0.03°
• β: 89.69 ± 0.03°
• γ: 73.85 ± 0.03°
• Cell volume: 1312.3 ± 0.5 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0474
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for all reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.0434
• Weighted residual factors for all reflections included in the refinement: 0.0434
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1173
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No