Information card for entry 7243675

Structure parameters

• Formula: C31 H35 Cl N6 O6 S
• Calculated formula: C31 H35 Cl N6 O6 S
• SMILES: S(=O)(=O)([O-])c1ccc(cc1)C.Clc1cc2[nH+]c(oc2cc1)N1CCN(C(=O)c2c(n3nccn3)ccc(C)c2)[C@@H](CC1)C.OC
• Title of publication: Novel solid forms of insomnia drug suvorexant with improved solubility and dissolution: accessing salts from a salt solvate route
• Authors of publication: Gundlapalli, Suman; Devarapalli, Ramesh; Mudda, Ramesh Reddy; Chennuru, Ramanaiah; Rupakula, Ravichandrababu
• Journal of publication: CrystEngComm
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 44
• Pages of publication: 7739 - 7749
• a: 14.5891 ± 0.0008 Å
• b: 7.5159 ± 0.0003 Å
• c: 15.6522 ± 0.0009 Å
• α: 90°
• β: 113.725 ± 0.007°
• γ: 90°
• Cell volume: 1571.22 ± 0.16 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0616
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.0961
• Weighted residual factors for all reflections included in the refinement: 0.1059
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No