Information card for entry 8100752

Structure parameters

• Formula: C13 H15 N O3 S
• Calculated formula: C13 H15 N O3 S
• SMILES: S1C(=O)N(c2ccccc12)CCCC(=O)OCC
• Title of publication: Crystal structure of ethyl 4-(2-oxobenzothiazolin-3-yl)butanoate, C~13~H~15~NO~3~S
• Authors of publication: Baysen, Fatma; Yağbasan, Rahmi; Ide, Semra; Şahin, Ertan; Çakır, Bilge; Dündar, Yasemin
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2002
• Journal volume: 217
• Journal issue: 4
• Pages of publication: 529 - 530
• a: 4.9524 ± 0.0011 Å
• b: 22.001 ± 0.003 Å
• c: 11.961 ± 0.002 Å
• α: 90°
• β: 94.031 ± 0.016°
• γ: 90°
• Cell volume: 1300 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No