Information card for entry 2020955

Structure parameters

• Chemical name: Benzotriazol-1-yl 3,4-dimethoxybenzoate
• Formula: C15 H13 N3 O4
• Calculated formula: C15 H13 N3 O4
• SMILES: C(=O)(On1nnc2ccccc12)c1cc(c(cc1)OC)OC
• Title of publication: Synthesis and structures of six closely related <i>N</i>-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]arylamides, together with an isolated reaction intermediate: order <i>versus</i> disorder, molecular conformations and hydrogen bonding in zero, one and two dimensions
• Authors of publication: Sagar, Belakavadi K.; Yathirajan, Hemmige S.; Rathore, Ravindranath S.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 2
• a: 8.1296 ± 0.0006 Å
• b: 9.5899 ± 0.0006 Å
• c: 10.8824 ± 0.0008 Å
• α: 66.84 ± 0.004°
• β: 71.533 ± 0.004°
• γ: 71.35 ± 0.004°
• Cell volume: 721.1 ± 0.09 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.1064
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for significantly intense reflections: 0.1241
• Weighted residual factors for all reflections included in the refinement: 0.1561
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes