Information card for entry 2242154

Structure parameters

• Common name: tetrahydroseselin
• Chemical name: 8,8-Dimethyl-3,4,9,10-tetrahydro-2<i>H</i>,8<i>H</i>-pyrano[2,3-<i>f</i>]chromen-2-one
• Formula: C14 H16 O3
• Calculated formula: C14 H16 O3
• SMILES: c12c(CCC(C)(C)O2)c2c(CCC(=O)O2)cc1
• Title of publication: Crystal structure of tetrahydroseselin, an angular pyranocoumarin
• Authors of publication: Bauri, A. K.; Foro, S.; Rahman, A. F. M. M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 8
• Pages of publication: 1117 - 1120
• a: 7.282 ± 0.001 Å
• b: 18.445 ± 0.003 Å
• c: 9.144 ± 0.002 Å
• α: 90°
• β: 96.11 ± 0.03°
• γ: 90°
• Cell volume: 1221.2 ± 0.4 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 ± 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: 0.0675
• Residual factor for significantly intense reflections: 0.0577
• Weighted residual factors for significantly intense reflections: 0.1445
• Weighted residual factors for all reflections included in the refinement: 0.1513
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes