Information card for entry 7229756

Structure parameters

• Formula: C33 H61 Cl N2 O7 S
• Calculated formula: C33 H61 Cl N2 O7 S
• SMILES: S(CC(=O)O[C@H]1[C@]2([C@@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@H](O)[C@](C)(C=C)C1)C)C(C)(C)CNC(=O)[C@H]([NH3+])C(C)C.OCC.O.[Cl-]
• Title of publication: Crystal structures and phase transformation of two novel solvates of valnemulin hydrochloride
• Authors of publication: Ouyang, Jinbo; Na, Bing; Zhou, Limin; Xiao, Saijin; Xiong, Guoxuan; Jin, Tianxiang
• Journal of publication: CrystEngComm
• Year of publication: 2018
• Journal volume: 20
• Journal issue: 5
• Pages of publication: 563
• a: 8.4013 ± 0.0017 Å
• b: 16.424 ± 0.003 Å
• c: 13.536 ± 0.003 Å
• α: 90°
• β: 104.34 ± 0.03°
• γ: 90°
• Cell volume: 1809.5 ± 0.7 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 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: 0.0647
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.0832
• Weighted residual factors for all reflections included in the refinement: 0.0903
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No