Information card for entry 4102233

Structure parameters

• Formula: C28 H32 N2 O5
• Calculated formula: C28 H32 N2 O5
• SMILES: c1cc(c2c(ccc(c2)OC)n1)[C@@H]([C@H]1C[C@@H]2CCN1C[C@@H]2C=C)O.C(=O)(c1ccc(cc1)O)OC
• Title of publication: Crystal Engineering of Pharmaceutical Co-crystals: Application of Methyl Paraben as Molecular Hook
• Authors of publication: Mujeeb Khan; Volker Enkelmann; Gunther Brunklaus
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 5254 - 5263
• a: 9.9621 ± 0.0002 Å
• b: 11.4794 ± 0.0003 Å
• c: 21.7107 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2482.81 ± 0.11 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0677
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for all reflections: 0.0567
• Weighted residual factors for significantly intense reflections: 0.0416
• Weighted residual factors for all reflections included in the refinement: 0.0416
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No