Information card for entry 2001925

Structure parameters

• Formula: C14 H14 N2 O2
• Calculated formula: C14 H14 N2 O2
• Title of publication: Structures of pyrazole derivatives. I. A potential bioisoster of thromboxane synthetase inhibitors
• Authors of publication: Caracelli, I.; Zukerman-Schpector, J.; Barreiro, E. J.; Freitas, A. C. C.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1993
• Journal volume: 49
• Journal issue: 3
• Pages of publication: 633 - 635
• a: 5.6478 ± 0.0006 Å
• b: 5.232 ± 0.002 Å
• c: 41.641 ± 0.006 Å
• α: 90°
• β: 93.98 ± 0.02°
• γ: 90°
• Cell volume: 1227.5 ± 0.5 ų
• Cell temperature: 293 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.062
• Goodness-of-fit parameter for significantly intense reflections: 2.24
• Diffraction radiation wavelength: 0.70926 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No