Information card for entry 7157264

Structure parameters

• Formula: C15 H13 N3 O
• Calculated formula: C15 H13 N3 O
• Title of publication: Iodine(iii) promoted ring-rearrangement reaction of 1-arylamino-2-oxocyclopentane-1-carbonitriles to synthesize N-aryl-δ-valerolactams.
• Authors of publication: Bhattacherjee, Dhananjay; Shaifali, ?; Kumar, Ajay; Sharma, Ajay; Purohit, Rituraj; Das, Pralay
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2020
• Journal volume: 18
• Journal issue: 4
• Pages of publication: 745 - 749
• a: 7.5028 ± 0.001 Å
• b: 10.3065 ± 0.001 Å
• c: 17.339 ± 0.002 Å
• α: 90°
• β: 93.209 ± 0.011°
• γ: 90°
• Cell volume: 1338.7 ± 0.3 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1436
• Residual factor for significantly intense reflections: 0.0934
• Weighted residual factors for significantly intense reflections: 0.2885
• Weighted residual factors for all reflections included in the refinement: 0.4097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.639
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No