Information card for entry 2226100

Structure parameters

• Chemical name: Ethyl 4-(2-furyl)-2-oxochroman-3-carboxylate
• Formula: C16 H14 O5
• Calculated formula: C16 H14 O5
• SMILES: c1cc2[C@H]([C@@H](C(=O)Oc2cc1)C(=O)OCC)c1occc1.c1cc2[C@@H]([C@H](C(=O)Oc2cc1)C(=O)OCC)c1occc1
• Title of publication: Ethyl 4-(2-furyl)-2-oxochroman-3-carboxylate
• Authors of publication: Prabhakar, Maddela; Reddy, J. S. N.; Kumar, N. Ravi; Ganesh, S. Viswanadha; Solomon, K. Anand
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 6
• Pages of publication: o1310
• a: 10.393 ± 0.003 Å
• b: 8.459 ± 0.003 Å
• c: 15.819 ± 0.005 Å
• α: 90°
• β: 95.464 ± 0.005°
• γ: 90°
• Cell volume: 1384.4 ± 0.8 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• 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: 0.0567
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.1025
• Weighted residual factors for all reflections included in the refinement: 0.1108
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes