Information card for entry 8106562

Structure parameters

• Formula: C13 H12 N2 O3
• Calculated formula: C13 H12 N2 O3
• SMILES: O1COc2ccc(cc12)C(=O)CCn1ccnc1
• Title of publication: Crystal structure of 1-(2H-1,3-benzodioxol-5-yl)-3-(1H-imidazol-1-yl)propan-1-one, C13H12N2O3
• Authors of publication: Al-Wabli, Reem I.; Al-Ghamdi, Alwah R.; Ghabbour, Hazem A.; Attia, Mohamed I.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2017
• Journal volume: 232
• Journal issue: 3
• Pages of publication: 437 - 439
• a: 7.3322 ± 0.0005 Å
• b: 8.0341 ± 0.0005 Å
• c: 19.4479 ± 0.0014 Å
• α: 90°
• β: 95.775 ± 0.002°
• γ: 90°
• Cell volume: 1139.82 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0887
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.118
• Weighted residual factors for all reflections included in the refinement: 0.1335
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No