Information card for entry 2218136

Structure parameters

• Chemical name: (<i>R</i>)-1-(4-Bromobenzoyl)-4-(1-phenylpropyl)thiosemicarbazide
• Formula: C17 H18 Br N3 O S
• Calculated formula: C17 H18 Br N3 O S
• SMILES: C(=O)(NNC(=S)N[C@@H](c1ccccc1)CC)c1ccc(cc1)Br
• Title of publication: (<i>R</i>)-1-(4-Bromobenzoyl)-4-(1-phenylpropyl)thiosemicarbazide
• Authors of publication: Serwer, Monazza; Khawar Rauf, M.; Ebihara, Masahiro; Hameed, Shahid
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 5
• Pages of publication: o812
• a: 6.263 ± 0.003 Å
• b: 9.698 ± 0.005 Å
• c: 27.651 ± 0.015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1679.5 ± 1.5 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0565
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.0717
• Weighted residual factors for all reflections included in the refinement: 0.0738
• Goodness-of-fit parameter for all reflections included in the refinement: 1.13
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes