Information card for entry 7160269

Structure parameters

• Formula: C28 H22 N2 O5
• Calculated formula: C27 H18 N2 O4
• Title of publication: One-pot synthesis of azepine spiro[4.6]-γ-lactams by a Hantzsch-type reaction.
• Authors of publication: Hopkins, Scarlet L.; Clarke, Kristen T.; Clegg, Jack K.; Gee, William J.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2025
• Journal volume: 23
• Journal issue: 3
• Pages of publication: 614 - 618
• a: 23.0157 ± 0.0011 Å
• b: 7.5409 ± 0.0003 Å
• c: 27.2889 ± 0.0015 Å
• α: 90°
• β: 110.155 ± 0.006°
• γ: 90°
• Cell volume: 4446.2 ± 0.4 ų
• Cell temperature: 190 ± 2 K
• Ambient diffraction temperature: 190 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0724
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.1043
• Weighted residual factors for all reflections included in the refinement: 0.116
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No