Information card for entry 2003501

Structure parameters

• Formula: C16 H22 N2 O2 S
• Calculated formula: C16 H22 N2 O2 S
• SMILES: CNS(=O)(=O)Cc1ccc2c(c1)c(ccc2)CCN(C)C
• Title of publication: <i>N</i>,<i>N</i>-Dimethyl-2-[7-(methylaminosulfonylmethyl)-1-naphthyl]ethylamine, the Naphthalenic Bioisostere of Sumatriptan
• Authors of publication: Tinant, B.; Declercq, J.-P.; Abdellaoui, H.; Depreux, P.; Lesieur, D.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 5
• Pages of publication: 916 - 918
• a: 17.154 ± 0.002 Å
• b: 5.748 ± 0.001 Å
• c: 17.657 ± 0.002 Å
• α: 90°
• β: 111.96 ± 0.01°
• γ: 90°
• Cell volume: 1614.7 ± 0.4 ų
• Cell temperature: 291 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: 0.042
• Weighted residual factors for significantly intense reflections: 0.05
• Goodness-of-fit parameter for significantly intense reflections: 0.9
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No