Information card for entry 7210138

Structure parameters

• Formula: C20 H23 N3 O4
• Calculated formula: C20 H23 N3 O4
• SMILES: Oc1ccc(NC(=O)C)cc1.n1ccc(cc1)/C=C/c1ccncc1.O.O
• Title of publication: ‘Masked synthons’ in crystal engineering: insulated components in acetaminophen cocrystal hydrates
• Authors of publication: Sander, John R. G.; Bučar, Dejan-Krešimir; Henry, Rodger F.; Giangiorgi, Brittany N.; Zhang, Geoff G. Z.; MacGillivray, Leonard R.
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 24
• Pages of publication: 4816
• a: 6.5584 ± 0.0005 Å
• b: 40.426 ± 0.003 Å
• c: 7.1631 ± 0.0005 Å
• α: 90°
• β: 97.589 ± 0.001°
• γ: 90°
• Cell volume: 1882.5 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.047
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.1265
• Weighted residual factors for all reflections included in the refinement: 0.133
• Goodness-of-fit parameter for all reflections included in the refinement: 0.878
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No