Information card for entry 2220574

Structure parameters

• Chemical name: 4-(1,3-Benzothiazol-2-yl)-<i>N</i>-(2-pyridylmethyl)aniline monohydrate
• Formula: C19 H17 N3 O S
• Calculated formula: C19 H17 N3 O S
• SMILES: c12ccccc1sc(c1ccc(cc1)NCc1ccccn1)n2.O
• Title of publication: 4-(1,3-Benzothiazol-2-yl)-<i>N</i>-(2-pyridylmethyl)aniline monohydrate
• Authors of publication: Su, Zhen-Hong; Wang, Qing-Zhi; Teng, Lei; Zhang, Yong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 1
• Pages of publication: o86
• a: 6.5042 ± 0.0003 Å
• b: 11.5721 ± 0.0005 Å
• c: 11.9415 ± 0.0005 Å
• α: 99.597 ± 0.001°
• β: 103.599 ± 0.001°
• γ: 99.813 ± 0.001°
• Cell volume: 840.52 ± 0.06 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0733
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.1235
• Weighted residual factors for all reflections included in the refinement: 0.1329
• Goodness-of-fit parameter for all reflections included in the refinement: 0.983
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes