Information card for entry 7160270

Structure parameters

• Formula: C29.5 H21 N2 O3.5
• Calculated formula: C28 H18 N2 O3
• 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: 12.2834 ± 0.0007 Å
• b: 9.2034 ± 0.0005 Å
• c: 20.3095 ± 0.0013 Å
• α: 90°
• β: 100.514 ± 0.006°
• γ: 90°
• Cell volume: 2257.4 ± 0.2 ų
• Cell temperature: 219.7 ± 0.6 K
• Ambient diffraction temperature: 219.7 ± 0.6 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0736
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.1146
• Weighted residual factors for all reflections included in the refinement: 0.1246
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No