Information card for entry 7133005

Structure parameters

• Formula: C23 H22 N2 O
• Calculated formula: C23 H22 N2 O
• SMILES: O=C1N(Cc2ccccc2)CCN(C1c1ccccc1)c1ccccc1
• Title of publication: Facile access to <i>C</i>-substituted piperazin-2-ones and mianserin derivative enabled by chemoselective carbene insertion and cyclization cascade.
• Authors of publication: Kumar, Dharmendra; Unnikrishnan, Urmila; Kuram, Malleswara Rao
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2024
• Journal volume: 60
• Journal issue: 44
• Pages of publication: 5691 - 5694
• a: 10.0123 ± 0.0006 Å
• b: 18.3467 ± 0.0008 Å
• c: 10.107 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1856.58 ± 0.16 ų
• Cell temperature: 295 ± 0.1 K
• Ambient diffraction temperature: 295 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0402
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0923
• Weighted residual factors for all reflections included in the refinement: 0.0956
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No