Crystallography Open Database

Information card for entry 7207636

7207635 << 7207636 >> 7207637

Preview

Coordinates	7207636.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	tadalafil propylparaben
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 F_obs	No

Version history

Revision	Date	Message	Files
180407 (current)	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/76.	7207636.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7207636.cif
52053	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 7207635, 7207636, 7207637 via cif-deposit CGI script.	7207636.cif