Information card for entry 2007062

Structure parameters

• Chemical name: 6-Acety-3,7-diacetoxy-2,2-dimethyl-2H-benzopyran
• Formula: C17 H20 O6
• Calculated formula: C17 H20 O6
• SMILES: O1C(C(OC(=O)C)Cc2cc(c(OC(=O)C)cc12)C(=O)C)(C)C
• Title of publication: 6-Acetyl-3,4-dihydro-2,2-dimethyl-2<i>H</i>-benzopyran-3,7-diyl Diacetate
• Authors of publication: Jha, Amitaba; Malhotra, Sanjay; Parmar, Virinder S; Errington, William
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 3
• Pages of publication: 361 - 363
• a: 5.565 ± 0.0007 Å
• b: 11.9277 ± 0.0014 Å
• c: 12.7732 ± 0.0015 Å
• α: 77.935 ± 0.003°
• β: 84.163 ± 0.003°
• γ: 79.965 ± 0.003°
• Cell volume: 814.56 ± 0.17 ų
• Cell temperature: 190 ± 2 K
• Ambient diffraction temperature: 190 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.079
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for all reflections included in the refinement: 0.14
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes