Information card for entry 7222070

Structure parameters

• Formula: C15 H20 N2 O2
• Calculated formula: C15 H20 N2 O2
• SMILES: n1c(c(nc(C)c1C)C)C.Oc1cccc(O)c1C
• 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: 9.0198 ± 0.0015 Å
• b: 10.7769 ± 0.0018 Å
• c: 14.653 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1424.4 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P b c 21
• Hall space group symbol: P 2c -2b
• Residual factor for all reflections: 0.0889
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.1133
• Weighted residual factors for all reflections included in the refinement: 0.1282
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No