Information card for entry 2005262

Structure parameters

• Formula: C19 H23 N3 O S
• Calculated formula: C19 H23 N3 O S
• SMILES: Cc1ccccc1N/C(=N/c1ccccc1C)SN1CCOCC1
• Title of publication: 1,3-Bis(2-methylphenyl)-2-(4-morpholino)isothiourea
• Authors of publication: Sudha, L.; Selvan, J. S.; Subramanian, K.; Steiner, Th.; Koellner, G.; Srinivasan, N.; Ramdas, K.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 8
• Pages of publication: 2047 - 2049
• a: 11.773 ± 0.003 Å
• b: 11.408 ± 0.001 Å
• c: 14.83 ± 0.003 Å
• α: 90°
• β: 112.32 ± 0.02°
• γ: 90°
• Cell volume: 1842.5 ± 0.7 ų
• Cell temperature: 298 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 significantly intense reflections: 0.058
• Weighted residual factors for all reflections: 0.175
• Weighted residual factors for significantly intense reflections: 0.141
• Goodness-of-fit parameter for all reflections: 1.138
• Goodness-of-fit parameter for significantly intense reflections: 1.138
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No