Information card for entry 4037534

Structure parameters

• Formula: C22 H24 N2 O3
• Calculated formula: C22 H24 N2 O3
• SMILES: O1C2(C(=C(C1=O)C#N)N1CCCCC1)C(=C\C)\c1c(CC2)cc(OC)cc1
• Title of publication: Synthesis of Highly Functionalized Spirobutenolides via a Nitroalkane-Mediated Ring Contraction of 2-Oxobenzo[ h]chromenes through Denitration.
• Authors of publication: Elagamy, Amr; Shaw, Ranjay; Panwar, Rahul; Shally, ?; Ram, Vishnu Ji; Pratap, Ramendra
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 3
• Pages of publication: 1154 - 1161
• a: 8.6886 ± 0.0005 Å
• b: 12.9245 ± 0.0009 Å
• c: 17.456 ± 0.0012 Å
• α: 90°
• β: 99.871 ± 0.005°
• γ: 90°
• Cell volume: 1931.2 ± 0.2 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: 0.1047
• Residual factor for significantly intense reflections: 0.0741
• Weighted residual factors for significantly intense reflections: 0.2005
• Weighted residual factors for all reflections included in the refinement: 0.2222
• Goodness-of-fit parameter for all reflections included in the refinement: 0.977
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No