Information card for entry 7206935

Structure parameters

• Formula: C12 H11 N O2
• Calculated formula: C12 H11 N O2
• SMILES: c1c(cc2ccccc2n1)C(=O)OCC
• Title of publication: Some thoughts about the single crystal growth of small molecules
• Authors of publication: Spingler, Bernhard; Schnidrig, Stephan; Todorova, Tonya; Wild, Ferdinand
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 3
• Pages of publication: 751
• a: 7.5975 ± 0.0005 Å
• b: 12.2026 ± 0.0007 Å
• c: 12.8137 ± 0.0008 Å
• α: 61.607 ± 0.006°
• β: 77.247 ± 0.005°
• γ: 78.353 ± 0.005°
• Cell volume: 1012.74 ± 0.12 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1382
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.0782
• Weighted residual factors for all reflections included in the refinement: 0.0902
• Goodness-of-fit parameter for all reflections included in the refinement: 0.81
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No