Information card for entry 2004515

Structure parameters

• Chemical name: 2,3,5,6-1H,4H-Tetrahydro-8-trifluoromethylquinolizino[9,9a,1-gh]coumarin
• Formula: C16 H14 F3 N O2
• Calculated formula: C16 H14 F3 N O2
• Title of publication: A Second Triclinic Polymorph of Coumarin 153
• Authors of publication: Yip, B.-C.; Moo, F.-M.; Lok, K.-S.; Fun, H.-K.; Sivakumar, K.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 2
• Pages of publication: 477 - 481
• a: 12.068 ± 0.001 Å
• b: 13.137 ± 0.001 Å
• c: 15.374 ± 0.001 Å
• α: 66.76 ± 0.01°
• β: 89.16 ± 0.01°
• γ: 68.82 ± 0.01°
• Cell volume: 2064.9 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0688
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for all reflections: 0.1332
• Weighted residual factors for significantly intense reflections: 0.1224
• Goodness-of-fit parameter for all reflections: 0.934
• Goodness-of-fit parameter for significantly intense reflections: 1.136
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No