Information card for entry 7160266

Structure parameters

• Formula: C28.5 H19 Cl N2 O3
• 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: 12.3461 ± 0.0007 Å
• b: 9.1978 ± 0.0005 Å
• c: 20.5495 ± 0.0011 Å
• α: 90°
• β: 102.858 ± 0.004°
• γ: 90°
• Cell volume: 2275 ± 0.2 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• 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: 0.0962
• Residual factor for significantly intense reflections: 0.0649
• Weighted residual factors for significantly intense reflections: 0.1823
• Weighted residual factors for all reflections included in the refinement: 0.1982
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No