Information card for entry 7207637

Structure parameters

• Common name: tadalafil hydrocinnamic acid
• Formula: C31 H29 N3 O6
• Calculated formula: C31 H29 N3 O6
• SMILES: C(=O)(CCc1ccccc1)O.CN1CC(=O)N2[C@@H](C1=O)Cc1c([C@H]2c2ccc3c(c2)OCO3)[nH]c2c1cccc2
• 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: 9.5476 ± 0.0012 Å
• b: 8.1881 ± 0.001 Å
• c: 16.673 ± 0.002 Å
• α: 90°
• β: 96.305 ± 0.009°
• γ: 90°
• Cell volume: 1295.6 ± 0.3 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: 0.0514
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.0957
• Weighted residual factors for all reflections included in the refinement: 0.1007
• Goodness-of-fit parameter for all reflections included in the refinement: 0.98
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No