Information card for entry 7222066

Structure parameters

• Formula: C12 H14 N2 O2
• Calculated formula: C12 H14 N2 O2
• SMILES: Oc1c(c(O)ccc1)C.n1ccc(N)cc1
• Title of publication: Combinatorial crystal synthesis of ternary solids based on 2-methylresorcinol
• Authors of publication: Mir, Niyaz A.; Dubey, Ritesh; Tothadi, Srinu; Desiraju, Gautam R.
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 41
• Pages of publication: 7866
• a: 7.986 ± 0.005 Å
• b: 16.748 ± 0.01 Å
• c: 8.276 ± 0.005 Å
• α: 90°
• β: 90.474 ± 0.008°
• γ: 90°
• Cell volume: 1106.9 ± 1.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0541
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.1445
• Weighted residual factors for all reflections included in the refinement: 0.1559
• Goodness-of-fit parameter for all reflections included in the refinement: 1.125
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No