Information card for entry 2014500

Structure parameters

• Chemical name: 5-methyl-1,3-benzenediol (orcin) 1,4-diazabicyclo[2.2.2]octane (1/1)
• Formula: C13 H20 N2 O2
• Calculated formula: C13 H20 N2 O2
• SMILES: N12CCN(CC1)CC2.Oc1cc(cc(O)c1)C
• Title of publication: The 1:1 adduct of 5-methylbenzene-1,3-diol (orcin) and 1,4-diazabicyclo[2.2.2]octane
• Authors of publication: Jin, Zhi-Min; Lin, Chen-Shui; Wang, Hai-Bin; Hu, Mao-Lin; Shen, Liang
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 10
• Pages of publication: o765 - o767
• a: 12.2569 ± 0.0006 Å
• b: 12.5985 ± 0.0006 Å
• c: 16.8506 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2602 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0641
• Residual factor for significantly intense reflections: 0.0536
• Weighted residual factors for significantly intense reflections: 0.145
• Weighted residual factors for all reflections included in the refinement: 0.1569
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes