Information card for entry 7105567

Structure parameters

• Formula: C20 H18 N2 O2 S
• Calculated formula: C20 H18 N2 O2 S
• SMILES: CN(C)c1cccc2c1cccc2S(=O)(=O)Nc1ccc(cc1)C#C
• Title of publication: 5-(Dimethylamino)-N-(4-ethynylphenyl)-1-naphthalenesulfonamide as a novel bifunctional antitumor agent and two-photon induced bio-imaging probe.
• Authors of publication: Chui, C.-H.; Wang, Q.; Chow, W.-C.; Yuen, M. C.-W.; Wong, K.-L.; Kwok, W.-M.; Cheng, G. Y.-M.; Wong, R. S.-M.; Tong, S.-W.; Chan, K.-W.; Lau, F.-Y.; Lai, P. B.-S.; Lam, K.-H.; Fabbri, E.; Tao, X.-M.; Gambari, R.; Wong, W.-Y.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 20
• Pages of publication: 3538 - 3540
• a: 8.5113 ± 0.0005 Å
• b: 23.0131 ± 0.0015 Å
• c: 9.8663 ± 0.0006 Å
• α: 90°
• β: 115.16 ± 0.001°
• γ: 90°
• Cell volume: 1749.18 ± 0.19 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0274
• Residual factor for significantly intense reflections: 0.0272
• Weighted residual factors for significantly intense reflections: 0.0751
• Weighted residual factors for all reflections included in the refinement: 0.0753
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No