Information card for entry 2023295

Structure parameters

• Chemical name: 6-Cyanonaphthalen-2-yl 4-(benzyloxy)benzoate
• Formula: C25 H17 N O3
• Calculated formula: C25 H17 N O3
• SMILES: O(Cc1ccccc1)c1cc(ccc1)C(=O)Oc1ccc2c(c1)ccc(c2)C#N
• Title of publication: Crystal structure, Hirshfeld surface analysis, and DFT and molecular docking studies of 6-cyanonaphthalen-2-yl 4-(benzyloxy)benzoate
• Authors of publication: Harish Kumar, Mahadevaiah; Santhosh Kumar, Shivakumar; Devarajegowda, Hirehalli Chikkegowda; Srinivasa, Hosapalya Thimmaiah; Palakshamurthy, Bandrehalli Siddagangaiah
• Journal of publication: Acta Crystallographica Section E Crystallographic Communications
• Year of publication: 2024
• Journal volume: 80
• Journal issue: 11
• Pages of publication: 1180 - 1185
• a: 9.3141 ± 0.0003 Å
• b: 6.7593 ± 0.0002 Å
• c: 15.3574 ± 0.0005 Å
• α: 90°
• β: 105.163 ± 0.001°
• γ: 90°
• Cell volume: 933.19 ± 0.05 ų
• Cell temperature: 285 ± 2 K
• Ambient diffraction temperature: 285 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0557
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.1085
• Weighted residual factors for all reflections included in the refinement: 0.1119
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No