Information card for entry 7201736

Structure parameters

• Formula: C16 H23 N5 O
• Calculated formula: C16 H23 N5 O
• SMILES: O(c1cc2c(c[nH]c2cc1)C=NN=C(N)NCCCCC)C
• 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: 7.395 ± 0.004 Å
• b: 11.218 ± 0.006 Å
• c: 20.202 ± 0.01 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1675.9 ± 1.5 ų
• Cell temperature: 298 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for all reflections included in the refinement: 0.0975
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No