Information card for entry 7243674

Structure parameters

• Formula: C29 H29 Cl N6 O5 S
• Calculated formula: C29 H29 Cl N6 O5 S
• SMILES: c1(cc2c(cc1)oc(N1CCN(C(CC1)C)C(=O)c1c(ccc(c1)C)n1nccn1)[nH+]2)Cl.c1(ccccc1)S(=O)(=O)[O-]
• 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: 15.4711 ± 0.0018 Å
• b: 7.0655 ± 0.0006 Å
• c: 13.0349 ± 0.0012 Å
• α: 90°
• β: 104.993 ± 0.011°
• γ: 90°
• Cell volume: 1376.4 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.1
• Residual factor for significantly intense reflections: 0.0689
• Weighted residual factors for significantly intense reflections: 0.1092
• Weighted residual factors for all reflections included in the refinement: 0.1229
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No