Information card for entry 1519814

Structure parameters

• Formula: C9 H10 O3
• Calculated formula: C9 H10 O3
• SMILES: C1C(CO)Oc2ccccc2O1
• Title of publication: 2-Hydroxymethyl-1,4-benzodioxan
• Authors of publication: Huth, Susanne L.; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2007
• Pages of publication: 365
• a: 22.5496 ± 0.0004 Å
• b: 22.5496 ± 0.0004 Å
• c: 6.3581 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3233 ± 0.13 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.072
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.1089
• Weighted residual factors for all reflections included in the refinement: 0.1221
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No