Information card for entry 7243671

Structure parameters

• Formula: C30 H31 Cl N6 O5 S
• Calculated formula: C30 H31 Cl N6 O5 S
• SMILES: S(=O)(=O)(c1ccc(cc1)C)[O-].Clc1ccc2oc(N3CC[C@H](N(CC3)C(=O)c3cc(ccc3n3nccn3)C)C)[nH+]c2c1
• 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: 13.247 ± 0.006 Å
• b: 7.6192 ± 0.0016 Å
• c: 15.469 ± 0.01 Å
• α: 90°
• β: 92.42 ± 0.06°
• γ: 90°
• Cell volume: 1559.9 ± 1.3 ų
• Cell temperature: 394 ± 2 K
• Ambient diffraction temperature: 394 ± 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: 0.4052
• Residual factor for significantly intense reflections: 0.0956
• Weighted residual factors for significantly intense reflections: 0.1217
• Weighted residual factors for all reflections included in the refinement: 0.2293
• Goodness-of-fit parameter for all reflections included in the refinement: 0.961
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No