Information card for entry 7207635

Structure parameters

• Common name: tadalafil methylparaben
• Formula: C30 H27 N3 O7
• Calculated formula: C30 H27 N3 O7
• SMILES: c1cc(ccc1O)C(=O)OC.c1ccc2c(c1)c1c([C@@H](c3cc4c(cc3)OCO4)N3[C@H](C1)C(=O)N(CC3=O)C)[nH]2
• Title of publication: Crystal engineering of multiple-component organic solids: Pharmaceutical cocrystals of tadalafil with persistent hydrogen bonding motifs
• Authors of publication: Weyna, David R.; Cheney, Miranda L.; Shan, Ning; Hanna, Mazen; Wojtas, Łukasz; Zaworotko, Michael J.
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 7
• Pages of publication: 2377
• a: 9.4455 ± 0.0003 Å
• b: 7.8767 ± 0.0002 Å
• c: 17.2532 ± 0.0005 Å
• α: 90°
• β: 98.352 ± 0.002°
• γ: 90°
• Cell volume: 1270.01 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0393
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0864
• Weighted residual factors for all reflections included in the refinement: 0.0888
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No