Information card for entry 2204601

Structure parameters

• Chemical name: 7b-tert-Butyl-1a,2,5,6-tetrahydro-2-hydroxy-2-methyl-4H- oxireno[2,3-h]chromen-3(7bH)-one
• Formula: C14 H20 O4
• Calculated formula: C14 H20 O4
• SMILES: O1CCCC2=C1[C@@]1(O[C@@H]1[C@](O)(C2=O)C)C(C)(C)C.O1CCCC2=C1[C@]1(O[C@H]1[C@@](O)(C2=O)C)C(C)(C)C
• Title of publication: 7b-<i>tert</i>-Butyl-1a,2,5,6-tetrahydro-2-hydroxy-2-methyl-4<i>H</i>-oxireno[2,3-<i>h</i>]chromen-3(7b<i>H</i>)-one
• Authors of publication: Chun-Hui Mao; Hai-Bin Song; Qing-Min Wang; Run-Qiu Huang; Li Chen; Jian Shang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 12
• Pages of publication: o2264 - o2265
• a: 10.204 ± 0.003 Å
• b: 8.775 ± 0.003 Å
• c: 15.128 ± 0.004 Å
• α: 90°
• β: 99.132 ± 0.005°
• γ: 90°
• Cell volume: 1337.4 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• 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: 0.0943
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.1271
• Weighted residual factors for all reflections included in the refinement: 0.1468
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes