Information card for entry 2011615

Structure parameters

• Chemical name: 2,4-bis(2-hydroxybenzoyl)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazole
• Formula: C25 H19 N O4 S
• Calculated formula: C25 H19 N O4 S
• SMILES: N12C(Sc3ccccc13)=C(CC(C2)C(=O)c1c(O)cccc1)C(=O)c1c(O)cccc1
• Title of publication: Weak and strong hydrogen-bonding patterns in the structure of 2,4-bis(2-hydroxybenzoyl)-2,3-dihydro-1<i>H</i>-pyrido[2,1-<i>b</i>][1,3]benzothiazole
• Authors of publication: Quiroga, Jairo; Insuasty, Braulio; Abonia, Rodrigo; Hernández, Pedro; Cobo, Justo; Nogueras, Manuel; Sánchez, Adolfo; Low, John Nicolson
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 12
• Pages of publication: 1460 - 1461
• a: 7.4978 ± 0.0015 Å
• b: 11.265 ± 0.002 Å
• c: 12.322 ± 0.003 Å
• α: 108.12 ± 0.03°
• β: 99.38 ± 0.03°
• γ: 94.75 ± 0.03°
• Cell volume: 966 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0557
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for all reflections included in the refinement: 0.1107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes