Information card for entry 2011118

Structure parameters

• Chemical name: 2,2-Dimethyl-3,4-dihydro-6-hydroxy-(2H)-benzo-(1,2-b)-pyran
• Formula: C11 H14 O2
• Calculated formula: C11 H14 O2
• SMILES: O1C(CCc2cc(O)ccc12)(C)C
• Title of publication: 6-Hydroxy-2,2-dimethyl-3,4-dihydro-2<i>H</i>-benzo[<i>b</i>]pyran
• Authors of publication: Jha, Amitabh; Malhotra, Sanjay; Parmar, Virinder S.; Errington, William
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 7
• Pages of publication: 899 - 900
• a: 25.1353 ± 0.0012 Å
• b: 25.1353 ± 0.0012 Å
• c: 6.2139 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3925.8 ± 0.4 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 3
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.082
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for all reflections included in the refinement: 0.115
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No