Information card for entry 7217693

Structure parameters

• Formula: C20 H25 N3 O6 S
• Calculated formula: C20 H25 N3 O6 S
• SMILES: S(=O)(C)C.O(c1c(cc(c2nc(on2)C)cc1C)C)CCCc1onc(C(=O)O)c1
• Title of publication: Polymorphic and solvate structures of ethyl ester and carboxylic acid derivatives of WIN 61893 analogue and their stability in solution
• Authors of publication: Salorinne, Kirsi; Lahtinen, Tanja; Marjomäki, Varpu; Häkkinen, Hannu
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 38
• Pages of publication: 9001
• a: 13.7775 ± 0.0003 Å
• b: 7.21311 ± 0.00013 Å
• c: 21.4071 ± 0.0003 Å
• α: 90°
• β: 90.4904 ± 0.0016°
• γ: 90°
• Cell volume: 2127.33 ± 0.07 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0607
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.1137
• Weighted residual factors for all reflections included in the refinement: 0.1245
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No