Information card for entry 2003473

Structure parameters

• Chemical name: ethyl 1,2,4,5-tetrahydro-3H,6H,10H-1-benzopyrano[9,9a,1-gh]quinolizin- 10-one-9-oate
• Formula: C18 H19 N O4
• Calculated formula: C18 H19 N O4
• SMILES: o1c(=O)c(cc2cc3c4c(c12)CCCN4CCC3)C(=O)OCC
• Title of publication: Coumarin 314
• Authors of publication: Yip, B.-C.; Fun, H.-K.; Sivakumar, K.; Zhou, Z.-Y.; Shawkataly, O. B.; Teoh, S.-G.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 5
• Pages of publication: 956 - 958
• a: 8.532 ± 0.001 Å
• b: 14.946 ± 0.001 Å
• c: 12.022 ± 0.001 Å
• α: 90°
• β: 95.24 ± 0.01°
• γ: 90°
• Cell volume: 1526.6 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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 all reflections: 0.072
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for all reflections: 0.1322
• Weighted residual factors for significantly intense reflections: 0.1228
• Goodness-of-fit parameter for all reflections: 0.98
• Goodness-of-fit parameter for significantly intense reflections: 1.198
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No