Information card for entry 2220631

Structure parameters

• Chemical name: 1,2,3,4-Tetrahydro-1,4-methanonaphthalene-2,3-diol
• Formula: C11 H12 O2
• Calculated formula: C11 H12 O2
• SMILES: O[C@H]1[C@@H](O)[C@@H]2c3ccccc3[C@H]1C2
• Title of publication: 1,2,3,4-Tetrahydro-1,4-methanonaphthalene-2,3-diol
• Authors of publication: Xu, Jian; Xu, Hao; Quan, Ji-cai; Sha, Fei; Yao, Cheng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 1
• Pages of publication: o79
• a: 10.24 ± 0.002 Å
• b: 6.237 ± 0.0012 Å
• c: 27.503 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1756.5 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1026
• Residual factor for significantly intense reflections: 0.0625
• Weighted residual factors for significantly intense reflections: 0.1404
• Weighted residual factors for all reflections included in the refinement: 0.1679
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes