Information card for entry 2237565

Structure parameters

• Chemical name: <i>N</i>-[(1,3-Benzodioxol-5-yl)methyl]-4-methylbenzamide
• Formula: C16 H15 N O3
• Calculated formula: C16 H15 N O3
• SMILES: O1c2c(OC1)ccc(c2)CNC(=O)c1ccc(cc1)C
• Title of publication: <i>N</i>-[(1,3-Benzodioxol-5-yl)methyl]-4-methylbenzamide: an analogue of capsaicin
• Authors of publication: Maganhi, Stella H.; Damião, Mariana C. F. C. B.; Tavares, Maurício T.; Parise Filho, Roberto
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 3
• Pages of publication: o332
• a: 4.981 ± 0.0002 Å
• b: 26.652 ± 0.001 Å
• c: 10.0545 ± 0.0003 Å
• α: 90°
• β: 92.139 ± 0.002°
• γ: 90°
• Cell volume: 1333.84 ± 0.08 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 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: 0.0851
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.1265
• Weighted residual factors for all reflections included in the refinement: 0.1489
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes