Information card for entry 8102743

Structure parameters

• Chemical name: 3-{5-[(2-Chlorophenyl)carbonyl]-2-oxo-1,3-benzothiazol-3(2H)-yl}propanoic acid
• Formula: C17 H12 Cl N O4 S
• Calculated formula: C17 H12 Cl N O4 S
• SMILES: Clc1c(cccc1)C(=O)c1cc2SC(=O)N(c2cc1)CCC(=O)O
• Title of publication: Crystal structure of 3-{5-[(2-chlorophenyl)carbonyl]-2-oxo-1,3-benzothiazol-3(2H)-yl}propanoic acid, C17H12ClNO4S
• Authors of publication: Abdullah Aydin; Mehmet Akkurt; Tijen Önkol; Orhan Büyükgüngör
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2010
• Journal volume: 225
• Journal issue: 3
• Pages of publication: 511
• a: 13.1203 ± 0.0008 Å
• b: 16.6201 ± 0.0009 Å
• c: 7.7539 ± 0.0004 Å
• α: 90°
• β: 103.559 ± 0.005°
• γ: 90°
• Cell volume: 1643.7 ± 0.16 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0621
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.1236
• Weighted residual factors for all reflections included in the refinement: 0.1311
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No