Information card for entry 4504367

Structure parameters

• Formula: C10 H12 N2 O2
• Calculated formula: C10 H12 N2 O2
• SMILES: OC(OC)Cn1c2ccccc2nc1
• Title of publication: Supramolecular Stabilization of Hemiacetals ofN-Alkyl(Benz)Imidazole Aldehydes
• Authors of publication: Solchinger, Alexander; Wurst, Klaus; Kopacka, Holger; Bildstein, Benno
• Journal of publication: Crystal Growth & Design
• Year of publication: 2007
• Journal volume: 7
• Journal issue: 12
• Pages of publication: 2380
• a: 8.8472 ± 0.0006 Å
• b: 11.6962 ± 0.0009 Å
• c: 9.7839 ± 0.0004 Å
• α: 90°
• β: 107.008 ± 0.004°
• γ: 90°
• Cell volume: 968.15 ± 0.11 ų
• Cell temperature: 233 ± 2 K
• Ambient diffraction temperature: 233 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0572
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.0917
• Weighted residual factors for all reflections included in the refinement: 0.0981
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No