Information card for entry 7201735

Structure parameters

• Formula: C23 H32 N6 O4
• Calculated formula: C23 H32 N6 O4
• SMILES: O(c1cc2c(c[nH]c2cc1)C=NNC(=[NH2+])NCCCCC)C.O=C([O-])c1cnccc1.OC
• Title of publication: Crystalline forms and aqueous solubilities of an IBS drug, tegaserod
• Authors of publication: Srivijaya, R.; Vishweshwar, Peddy; Sreekanth, B. R.; Vyas, K.
• Journal of publication: CrystEngComm
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 3
• Pages of publication: 283
• a: 9.7496 ± 0.0009 Å
• b: 19.3384 ± 0.0012 Å
• c: 13.2982 ± 0.001 Å
• α: 90°
• β: 103.445 ± 0.003°
• γ: 90°
• Cell volume: 2438.5 ± 0.3 ų
• Cell temperature: 298 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for all reflections included in the refinement: 0.0734
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No