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Information card for entry 7207636
Preview
Coordinates | 7207636.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | tadalafil propylparaben |
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Formula | C32 H31 N3 O7 |
Calculated formula | C32 H31 N3 O7 |
SMILES | O(CCC)C(=O)c1ccc(O)cc1.c12[C@@H](c3cc4c(cc3)OCO4)N3[C@@H](C(=O)N(CC3=O)C)Cc1c1c(cccc1)[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 | 9.3357 ± 0.0002 Å |
b | 8.3056 ± 0.0002 Å |
c | 17.3542 ± 0.0005 Å |
α | 90° |
β | 90.854 ± 0.002° |
γ | 90° |
Cell volume | 1345.47 ± 0.06 Å3 |
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 | 0.0478 |
Residual factor for significantly intense reflections | 0.041 |
Weighted residual factors for significantly intense reflections | 0.0963 |
Weighted residual factors for all reflections included in the refinement | 0.1002 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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