Information card for entry 2011630

Structure parameters

• Formula: C8 H10 O3
• Calculated formula: C8 H10 O3
• SMILES: O=C1[C@H](O)[C@@H](O)C(=C1)/C=C/C
• Title of publication: Terrein
• Authors of publication: Harper, James K.; Arif, Atta M.; Li, J. Y.; Strobel, Gary; Grant, David M.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 12
• Pages of publication: e570 - e571
• a: 4.5377 ± 0.0002 Å
• b: 6.9065 ± 0.0002 Å
• c: 12.3009 ± 0.0005 Å
• α: 90°
• β: 90.372 ± 0.002°
• γ: 90°
• Cell volume: 385.5 ± 0.03 ų
• Cell temperature: 200 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for all reflections included in the refinement: 0.09
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes