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The crystal structure of atorvastatin calcium trihydrate (ACT) has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional theory techniques. ACT crystallizes in space group P1 (#1) with a = 5.44731(4), b = 9.88858(16), c = 29.5925(10) Å, α = 95.859(3), β = 94.211(1), γ = 105.2790(1)°, V = 1521.277(10) Å3, and Z = 1. The most prominent feature of the crystal structure is a hydrophilic layer parallel to the ab-plane. The atorvastatin anions bond to each side of the hydrophilic layer, forming a triple layer. The calcium coordination is distorted octahedral, with the CaO6 coordination sphere being comprised of four carboxylate oxygens, one coordinated water molecule, and a hydroxyl group from one but not the second atorvastatin anion. Several O–H⋯O hydrogen bonds form a two-dimensional network parallel to the ab-plane. The powder pattern has been submitted to ICDD® for inclusion in the Powder Diffraction File™.

The crystal structure of fosfomycin tromethamine has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional techniques. Fosfomycin tromethamine crystallizes in space group P1 (#1) with a = 6.20421(6), b = 9.00072(7), c = 10.91257(15) Å, α = 93.4645(5), β = 101.9734(3), γ = 99.9183(2)°, V = 584.285(2) Å3, and Z = 2. A network of discrete hydrogen bonds links the cations and anions into layers parallel to the ab-plane. The outer surfaces of the layers are composed of the methyloxirane rings of the anions and the methylene groups of the cations. Furthermore, 93% of the atoms are consistent with an additional (pseudo)center of symmetry. The powder pattern has been submitted to ICDD® for inclusion in the Powder Diffraction File™.

The crystal structure of pazopanib hydrochloride Form 1 has been refined using synchrotron X-ray powder diffraction data and optimized using density functional theory techniques. Pazopanib hydrochloride crystallizes in space group P-1 (#2) with a = 8.45008(6), b = 8.71310(12), c = 16.05489(35) Å, α = 79.5996(9), β = 86.4784(5), γ = 87.3764(3)°, V = 1159.724(9) Å3, and Z = 2. The crystal structure is essentially identical to that of CSD Refcode CEVYEK. There are four strong N–H⋯Cl hydrogen bonds to the chloride anion. Several additional weaker N–H⋯Cl and C–H⋯Cl hydrogen bonds are also present. A variety of C–H⋯O, C–H⋯N, and N–H⋯S hydrogen bonds also contribute to the lattice energy. The powder pattern has been submitted to ICDD® for inclusion in the Powder Diffraction File™.

The crystal structure of deracoxib has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional theory techniques. Deracoxib crystallizes in space group Pbca (#61) with a = 9.68338(11), b = 9.50690(5), c = 38.2934(4) Å, V = 3525.25(3) Å3, and Z = 8. The molecules stack in layers parallel to the ab-plane. N–H⋯O hydrogen bonds link the molecules along the b-axis, in chains with the graph set C1,1(4), as well as more-complex patterns. N–H⋯N hydrogen bonds link the layers. The powder pattern has been submitted to ICDD for inclusion in the Powder Diffraction File™ (PDF®).

The crystal structure of nequinate has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional techniques. Nequinate crystallizes in the space group P21/c (#14) with a = 18.35662(20), b = 11.68784(6), c = 9.06122(4) Å, β = 99.3314(5)°, V = 1918.352(13) Å3, and Z = 4. The crystal structure is dominated by the stacking of the approximately planar molecules. N–H⋯O hydrogen bonds link adjacent molecules into chains parallel to the b-axis. The powder pattern has been submitted to ICDD for inclusion in the Powder Diffraction File™ (PDF®).

The crystal structure of imepitoin has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional techniques. Imepitoin crystallizes in space group Pbca (#61) with a = 12.35541(2), b = 28.43308(8), c = 7.340917(7) Å, V = 2578.882(7) Å3, and Z = 8. The roughly planar molecules stack along the c-axis. There are no traditional hydrogen bonds in the structure, but several intramolecular and intermolecular C–H⋯O, C–H⋯N, and C–H⋯Cl hydrogen bonds contribute to the crystal energy. The powder pattern has been submitted to ICDD for inclusion in the Powder Diffraction File™ (PDF®).

The crystal structure of altrenogest has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional techniques. Altrenogest crystallizes in space group P212121 (#19) with a = 7.286 916(16), b = 10.580 333(19), c = 22.266 08(7) Å, V = 1716.671(6) Å3, and Z = 4 at 295 K. Thermal expansion between 113 and 295 K is anisotropic. An O–H⋯O hydrogen bond links the molecules into chains along the c-axis. The powder pattern has been submitted to ICDD for inclusion in the Powder Diffraction File™ (PDF®).

The crystal structure of varenicline hydrogen tartrate Form B (Chantix®) has been refined using synchrotron X-ray powder diffraction data and optimized using density functional techniques. Varenicline hydrogen tartrate Form B crystallizes in space group P212121 (#19) with a = 7.07616(2), b = 7.78357(2), c = 29.86149(7) Å, V = 1644.706(6) Å3, and Z = 4. The hydrogen bonds were identified and quantified. Hydrogen bonds link the cations and anions in zig-zag chains along the b-axis. The powder pattern has been submitted to ICDD® for inclusion in the Powder Diffraction File™ (PDF®).

The crystal structure of levocetirizine dihydrochloride Form I has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional techniques. Levocetirizine dihydrochloride Form I apparently crystallizes in space group P21/n (#14) with a = 24.1318(21), b = 7.07606(9), c = 13.5205(7) Å, β = 97.9803(4)°, V = 2286.38(12) Å3, and Z = 4. The crystal structure consists of interleaved double columns of cations and anions along the short b-axis. The hydrogen bonds link the cations and anions along this axis. Each protonated nitrogen atom forms a strong N–H⋯Cl hydrogen bond to one of the chloride anions. The carboxylic acid group also forms an H-bond to Cl56, resulting in a ring with a graph set R1,2(10). The centrosymmetric P21/n model for the crystal structure of levocetirizine dihydrochloride is better than the non-centrosymmetric P21 model, even though levocetirizine is a chiral molecule; the sample exhibits weak second-harmonic generation, and three weak peaks which violate the glide plane are observed. The centrosymmetric model is better by statistical, graphical, and energetic measures, as well as by chemical reasonableness. To accommodate the chiral molecule in a centrosymmetric space group, the chiral central carbon atom was disordered over two half-occupied positions, so that each cation site could be occupied by a cation of the correct chirality. A powder pattern from a Le Bail extraction of this synchrotron data set is included in the Powder Diffraction File™ as entry 00-066-1627.

The crystal structure of tofacitinib dihydrogen citrate (tofacitinib citrate) has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional techniques. Tofacitinib dihydrogen citrate crystallizes in space group P212121 (#19) with a = 5.91113(1), b = 12.93131(3), c = 30.43499(7) Å, V = 2326.411(6) Å3, and Z = 4. The crystal structure consists of corrugated layers perpendicular to the c-axis. Within the layers, cation⋯anion and anion⋯anion hydrogen bonds link the fragments into a two-dimensional network parallel to the ab-plane. Between the layers, there are only van der Waals contacts. A terminal carboxylic acid group in the citrate anion forms a strong charge-assisted hydrogen bond to the ionized central carboxylate group. The other carboxylic acid acts as a donor to the carbonyl group of the cation. The citrate hydroxy group forms an intramolecular charge-assisted hydrogen bond to the ionized central carboxylate. Two protonated nitrogen atoms in the cation act as donors to the ionized central carboxylate of the anion. These hydrogen bonds form a ring with the graph set symbol R2,2(8). The powder pattern has been submitted to ICDD® for inclusion in the Powder Diffraction File™ (PDF®).